1-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 314159
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c26-21-16-25(14-11-20(21)24-12-5-1-2-6-13-24)22(27)10-9-17-15-23-19-8-4-3-7-18(17)19/h3-4,7-8,15,20-21,23,26H,1-2,5-6,9-14,16H2/t20-,21-/m1/s1
• InChIKey: PEWNCQAJQHVLLU-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.200521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9878201
• LogD (pH = 7.4): 0.19450752
• Log P: 2.4261806
• 摩尔折射率: 107.9599 cm^3
• 极化性: 43.225933 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4