6-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 488003
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccncc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c26-21-9-8-20(22(27)24-15-12-19-10-13-23-14-11-19)17-25(21)16-4-7-18-5-2-1-3-6-18/h1-3,5-6,10-11,13-14,20H,4,7-9,12,15-17H2,(H,24,27)
• InChIKey: KPMZQZKHZJOELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(3-phenylpropyl)-N-[2-(pyridin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(3-phenylpropyl)-N-[2-(4-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.514527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0208905
• LogD (pH = 7.4): 2.1354496
• Log P: 2.1371858
• 摩尔折射率: 105.7397 cm^3
• 极化性: 40.96743 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.92
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8