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

• ChemBase编号: 604956
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C24H25FN4O3/c25-20-8-2-1-7-18(20)14-27-22(30)11-10-17-6-5-12-28(16-17)23(31)19-15-26-21-9-3-4-13-29(21)24(19)32/h1-4,7-9,13,15,17H,5-6,10-12,14,16H2,(H,27,30)
• InChIKey: HCALFGJSZALDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.746557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8338612
• LogD (pH = 7.4): 1.8338618
• Log P: 1.833862
• 摩尔折射率: 119.6479 cm^3
• 极化性: 44.61142 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -5.01
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 6