8-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 506276
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c4ncccc4ccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H34N4O/c30-25(29-13-1-2-14-29)21-8-17-28(18-9-21)23-10-15-27(16-11-23)19-22-6-3-5-20-7-4-12-26-24(20)22/h3-7,12,21,23H,1-2,8-11,13-19H2
• InChIKey: UDLUHOPCWKILAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)quinoline
• 别名: 4-(1-pyrrolidinylcarbonyl)-1'-(8-quinolinylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9651043
• LogD (pH = 7.4): -0.434298
• Log P: 2.218421
• 摩尔折射率: 121.5116 cm^3
• 极化性: 48.52737 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: 0.95
• LOG S: -2.28
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4