1-(2-methylquinolin-4-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 852446
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: Cc1cc(N2CCC(C2)(O)CN2CCCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C20H27N3O/c1-16-13-19(17-7-3-4-8-18(17)21-16)23-12-9-20(24,15-23)14-22-10-5-2-6-11-22/h3-4,7-8,13,24H,2,5-6,9-12,14-15H2,1H3
• InChIKey: RGQFIYRDTCDICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylquinolin-4-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-methylquinolin-4-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(2-methylquinolin-4-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.987456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7182808
• LogD (pH = 7.4): -0.7501993
• Log P: 2.4211938
• 摩尔折射率: 97.909 cm^3
• 极化性: 38.9837 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.16
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3