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

• ChemBase编号: 558259
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(N(C1CCOC1)C)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(N(C1COCC1)C)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H39N3O2/c1-26(24-13-19-30-20-24)25(29)22-9-17-28(18-10-22)23-11-15-27(16-12-23)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,22-24H,5,8-20H2,1H3
• InChIKey: MJUHZDHRHGVFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxolan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-methyl-1'-(3-phenylpropyl)-N-(tetrahydro-3-furanyl)-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): -3.1762352
• LogD (pH = 7.4): -0.6252296
• Log P: 2.2894251
• 摩尔折射率: 123.0154 cm^3
• 极化性: 48.018345 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7