(3R,4R)-4-(azepan-1-yl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidin-3-ol

• ChemBase编号: 409696
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(N2C[C@H]([C@H](N3CCCCCC3)CC2)O)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-14-21(23-22-17(16)8-7-9-20(22)27-2)25-13-10-18(19(26)15-25)24-11-5-3-4-6-12-24/h7-9,14,18-19,26H,3-6,10-13,15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: RSWSYQDYKOUWPG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-(8-methoxy-4-methylquinolin-2-yl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-(8-methoxy-4-methyl-2-quinolinyl)-3-piperidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.83
• 极化表面积: 48.83 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.207641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.346711
• LogD (pH = 7.4): 1.5052752
• Log P: 3.8205981
• 摩尔折射率: 109.517 cm^3
• 极化性: 43.32704 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3