4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 586692
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cnc2n(c1=O)cccc2)Nc1ccccc1
• InChI: InChI=1S/C21H21N5O3/c27-19(17-14-22-18-8-4-5-11-26(18)20(17)28)23-16-9-12-25(13-10-16)21(29)24-15-6-2-1-3-7-15/h1-8,11,14,16H,9-10,12-13H2,(H,23,27)(H,24,29)
• InChIKey: JDGKNQSFOYRIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{4-oxopyrido[1,2-a]pyrimidine-3-amido}-N-phenylpiperidine-1-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.408927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70344186
• LogD (pH = 7.4): 0.70344186
• Log P: 0.7034423
• 摩尔折射率: 110.5764 cm^3
• 极化性: 40.542477 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.53
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 3