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

• ChemBase编号: 431685
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(NC1COCCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CCCOC1
• InChI: InChI=1S/C25H39N3O2/c29-25(26-23-9-5-19-30-20-23)22-10-17-28(18-11-22)24-12-15-27(16-13-24)14-4-8-21-6-2-1-3-7-21/h1-3,6-7,22-24H,4-5,8-20H2,(H,26,29)
• InChIKey: AKBFLABANLDKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(oxan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: 1'-(3-phenylpropyl)-N-(tetrahydro-2H-pyran-3-yl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.65
• 极化表面积: 44.81 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.703289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9075682
• LogD (pH = 7.4): -0.38998604
• Log P: 2.5831118
• 摩尔折射率: 122.7633 cm^3
• 极化性: 48.018345 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7