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

• ChemBase编号: 375424
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C25H30N4O3/c1-27(24(30)21-17-26-23-9-5-6-13-29(23)25(21)31)18-19-10-14-28(15-11-19)16-12-20-7-3-4-8-22(20)32-2/h3-9,13,17,19H,10-12,14-16,18H2,1-2H3
• InChIKey: HIJREXUAXIPFDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0031995
• LogD (pH = 7.4): 0.6578614
• Log P: 2.1085887
• 摩尔折射率: 126.7189 cm^3
• 极化性: 47.67854 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.97
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6