N-(5-chloro-2-methoxyphenyl)-4-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 777742
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: C(=O)(N1CCC(c2cc(=O)[nH]cn2)CC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)c1nc[nH]c(=O)c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-25-15-3-2-12(18)8-14(15)21-17(24)22-6-4-11(5-7-22)13-9-16(23)20-10-19-13/h2-3,8-11H,4-7H2,1H3,(H,21,24)(H,19,20,23)
• InChIKey: LEWWSGJFXCPEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-4-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-4-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-4-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.427367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3557913
• LogD (pH = 7.4): 1.35226
• Log P: 1.3558557
• 摩尔折射率: 96.8698 cm^3
• 极化性: 35.769924 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3