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

• ChemBase编号: 697676
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCNc2cnccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c26-20-9-8-18(16-25(20)14-10-17-5-2-1-3-6-17)21(27)24-13-12-23-19-7-4-11-22-15-19/h1-7,11,15,18,23H,8-10,12-14,16H2,(H,24,27)
• InChIKey: BGPKLUTWBISMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.560813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67749226
• LogD (pH = 7.4): 0.94859934
• Log P: 0.95398176
• 摩尔折射率: 106.0539 cm^3
• 极化性: 40.26748 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.17
• LOG S: -3.33
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8