N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 577095
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H21ClN4O2/c22-16-8-6-15(7-9-16)13-25-10-3-4-17(14-25)24-20(27)18-12-23-19-5-1-2-11-26(19)21(18)28/h1-2,5-9,11-12,17H,3-4,10,13-14H2,(H,24,27)
• InChIKey: YZTVBWFNKZBRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.498583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5935621
• LogD (pH = 7.4): 2.117549
• Log P: 2.3547697
• 摩尔折射率: 110.37 cm^3
• 极化性: 41.581436 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.55
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4