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

• ChemBase编号: 588119
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-18-8-2-1-6-15(18)13-25-10-5-7-16(14-25)24-20(27)17-12-23-19-9-3-4-11-26(19)21(17)28/h1-4,6,8-9,11-12,16H,5,7,10,13-14H2,(H,24,27)
• InChIKey: KCRYHWAPXNLFJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.51235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.099010415
• LogD (pH = 7.4): 1.6413933
• Log P: 1.8934269
• 摩尔折射率: 105.7816 cm^3
• 极化性: 39.381733 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: 1.94
• LOG S: -2.98
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4