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

• ChemBase编号: 489330
• 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(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC1(C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O/c1-23(2)10-5-13-27(23)22(28)20-7-4-12-26(18-20)21-8-14-25(15-9-21)17-19-6-3-11-24-16-19/h3,6,11,16,20-21H,4-5,7-10,12-15,17-18H2,1-2H3
• InChIKey: YDJGOTUGNIFRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({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-3-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): -2.9088805
• LogD (pH = 7.4): -0.8696727
• Log P: 1.696153
• 摩尔折射率: 114.3364 cm^3
• 极化性: 44.658257 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