4-({4-[3-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 348238
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(N1C(CCC1)(C)C)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC1(C)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H36N4O/c1-23(2)10-4-14-27(23)22(28)20-5-3-13-26(18-20)21-8-15-25(16-9-21)17-19-6-11-24-12-7-19/h6-7,11-12,20-21H,3-5,8-10,13-18H2,1-2H3
• InChIKey: JWYDBBOTQNUITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[3-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-[(2,2-dimethylpyrrolidin-1-yl)carbonyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9983573
• LogD (pH = 7.4): -0.8992274
• Log P: 1.696153
• 摩尔折射率: 114.3364 cm^3
• 极化性: 44.658 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.37
• LOG S: -2.73
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4