(3R,4R)-4-(azepan-1-yl)-1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 627294
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-27-22-18(14-17-8-4-5-9-19(17)23-22)15-24-13-10-20(21(26)16-24)25-11-6-2-3-7-12-25/h4-5,8-9,14,20-21,26H,2-3,6-7,10-13,15-16H2,1H3/t20-,21-/m1/s1
• InChIKey: NVAFNWSLLVOUBN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(2-methoxy-3-quinolinyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97913295
• LogD (pH = 7.4): 0.34769797
• Log P: 3.1405296
• 摩尔折射率: 108.5899 cm^3
• 极化性: 43.80517 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.83
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3