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

• ChemBase编号: 343871
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-20-10-9-18(16-24(20)15-12-19-8-4-5-13-22-19)21(26)23-14-11-17-6-2-1-3-7-17/h1-8,13,18H,9-12,14-16H2,(H,23,26)
• InChIKey: HHHAUOQJWBVRNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.547002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6784675
• LogD (pH = 7.4): 1.721856
• Log P: 1.7224405
• 摩尔折射率: 100.5609 cm^3
• 极化性: 39.125412 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.81
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7