3-(piperidin-1-ylmethyl)-1-(quinolin-5-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 829134
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(Cc2c3c(nccc3)ccc2)CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(C1)Cc1cccc2c1cccn2)CN1CCCCC1
• InChI: InChI=1S/C20H27N3O/c24-20(15-22-11-2-1-3-12-22)9-13-23(16-20)14-17-6-4-8-19-18(17)7-5-10-21-19/h4-8,10,24H,1-3,9,11-16H2
• InChIKey: FFYFQPXZHLHJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-(quinolin-5-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-(quinolin-5-ylmethyl)pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-(quinolin-5-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0020485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3138072
• LogD (pH = 7.4): -0.7225616
• Log P: 2.1231766
• 摩尔折射率: 97.4316 cm^3
• 极化性: 39.47141 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.54
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4