(3R,4R)-4-(azepan-1-yl)-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-3-ol

• ChemBase编号: 682089
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc2c(cc1CO)cccc2C)N1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CC[C@H]([C@@H](C1)O)N1CCCCCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-16-7-6-8-17-13-18(15-26)22(23-21(16)17)25-12-9-19(20(27)14-25)24-10-4-2-3-5-11-24/h6-8,13,19-20,26-27H,2-5,9-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: WHFZZQKXBYJCCE-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37193757
• LogD (pH = 7.4): 0.9275215
• Log P: 3.2109196
• 摩尔折射率: 109.8697 cm^3
• 极化性: 43.260902 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 1.34
• LOG S: -2.03
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3