2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 498112
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(N1CCCCC1)c1cc(N2CCC(C3CCN(CC3)C)CC2)ncc1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H34N4O/c1-24-13-6-18(7-14-24)19-8-15-25(16-9-19)21-17-20(5-10-23-21)22(27)26-11-3-2-4-12-26/h5,10,17-19H,2-4,6-9,11-16H2,1H3
• InChIKey: ZGRZQPUWLIKLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(piperidine-1-carbonyl)pyridine
• 别名: 1-methyl-1'-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-4,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.63466185
• LogD (pH = 7.4): 0.89792377
• Log P: 2.71851
• 摩尔折射率: 112.0221 cm^3
• 极化性: 42.207703 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0