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

• ChemBase编号: 491672
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: n1c(=O)[nH]c(cc1C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H27ClN4O2/c1-14(2)10-18-11-19(25-21(28)24-18)20(27)23-17-4-3-9-26(13-17)12-15-5-7-16(22)8-6-15/h5-8,11,14,17H,3-4,9-10,12-13H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: UAMCZVYTFOXKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-isobutyl-2-oxo-1,2-dihydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.62942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5756625
• LogD (pH = 7.4): 3.0492122
• Log P: 3.254906
• 摩尔折射率: 112.2095 cm^3
• 极化性: 42.79281 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 3.4
• LOG S: -4.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5