N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 489580
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: C(=O)(N(Cc1cnccc1)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)C)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C27H38N4O/c1-29(22-24-9-5-15-28-21-24)27(32)25-11-19-31(20-12-25)26-13-17-30(18-14-26)16-6-10-23-7-3-2-4-8-23/h2-5,7-9,15,21,25-26H,6,10-14,16-20,22H2,1H3
• InChIKey: VEGZUZKIANFMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1'-(3-phenylpropyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.642946
• LogD (pH = 7.4): -0.020665104
• Log P: 2.8949995
• 摩尔折射率: 131.861 cm^3
• 极化性: 51.244015 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.1
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8