Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![4-chloro-N-cyclopropyl-2-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenylpiperidin-1-yl)carbonyl]benzene sulfonamide 分子结构式](/api/mol/58728795/svg/360x280.svg)
HCID58728795
4-chloro-N-cyclopropyl-2-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenylpiperidin-1-yl)carbonyl]benzene sulfonamide
4-chloro-N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
C38H44ClN5O3S686.3 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cc(Cl)ccc2S(=O)(=O)NC2CC2)CC1
- InChIKey
- CURSQXZCXODJHK-UHFFFAOYSA-N
- 分子式
- C38H44ClN5O3S
- 平均分子量
- 686.3 g/mol
- 单同位素质量
- 685.2853392
COMPUTED
结构计算性质
- XLogP
- 6.9
- 极性表面积
- 95.9 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 9
- 重原子
- 48
- 形式电荷
- 0
- 复杂度
- 1,230
ALIASES
名称与别名
SCHEMBL3523651CURSQXZCXODJHK-UHFFFAOYSA-N4-chloro-N-cyclopropyl-2-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo [3.2.1]oct-8-yl]ethyl}-4-phenylpiperidin-1-yl)carbonyl] benzene sulfonamide4-chloro-N-cyclopropyl-2-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenylpiperidin-1-yl)carbonyl]benzene sulfonamide
REACTIONS
参与反应
uspto-grants-2010_01 · 10.6084/m9.figshare.5104873.v1 · US07645771B2
查看