N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 743436
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C21H27ClN4O2/c1-15-23-12-19(20(27)24-15)21(28)25(2)13-17-4-3-10-26(14-17)11-9-16-5-7-18(22)8-6-16/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,23,24,27)
• InChIKey: VJTYCPGUSYRYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.768138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3872434
• LogD (pH = 7.4): 0.14340073
• Log P: 1.2634342
• 摩尔折射率: 111.3823 cm^3
• 极化性: 42.717297 Å^3
• 极化表面积: 65.01 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: 1.51
• LOG S: -3.43
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6