(3R,4R)-4-(azepan-1-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol

• ChemBase编号: 584793
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2c3ncccc3ccc2)C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H29N3O/c25-20-16-23(14-10-19(20)24-12-3-1-2-4-13-24)15-18-8-5-7-17-9-6-11-22-21(17)18/h5-9,11,19-20,25H,1-4,10,12-16H2/t19-,20-/m1/s1
• InChIKey: WAQHTBBCUQJOQQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-(quinolin-8-ylmethyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(8-quinolinylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.166675
• LogD (pH = 7.4): -0.20853391
• Log P: 2.7037435
• 摩尔折射率: 101.8132 cm^3
• 极化性: 41.318424 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.21
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3