N-(oxolan-2-ylmethyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 483571
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H39N3O2/c29-25(26-20-24-9-5-19-30-24)22-10-17-28(18-11-22)23-12-15-27(16-13-23)14-4-8-21-6-2-1-3-7-21/h1-3,6-7,22-24H,4-5,8-20H2,(H,26,29)
• InChIKey: PENNIXJORYPNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8134985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9075682
• LogD (pH = 7.4): -0.38998613
• 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8