N-(4-carbamoyl-3-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 489076
• 分子式: C14H18ClN3O3
• 平均质量: 311.76402
• 单一同位素质量: 311.10366913
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C14H18ClN3O3/c15-12-6-10(3-4-11(12)13(16)20)17-14(21)18-5-1-2-9(7-18)8-19/h3-4,6,9,19H,1-2,5,7-8H2,(H2,16,20)(H,17,21)
• InChIKey: QUWLVQVBVWXIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-3-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-3-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-3-chlorophenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.495215
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5996646
• LogD (pH = 7.4): 0.5996633
• Log P: 0.5996648
• 摩尔折射率: 81.7178 cm^3
• 极化性: 30.25635 Å^3
• 极化表面积: 95.66 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: 3
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.01
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3