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

• ChemBase编号: 502115
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: C(=O)(NC1CCOCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C25H39N3O2/c29-25(26-23-12-19-30-20-13-23)22-8-17-28(18-9-22)24-10-15-27(16-11-24)14-4-7-21-5-2-1-3-6-21/h1-3,5-6,22-24H,4,7-20H2,(H,26,29)
• InChIKey: LVDRGPNYZHIUES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.785418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3649714
• LogD (pH = 7.4): -0.847389
• Log P: 2.1257088
• 摩尔折射率: 122.9841 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7