N-(2,4-dichloro-3-methylphenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 462594
• 分子式: C17H20Cl2N4O
• 平均质量: 367.2729
• 单一同位素质量: 366.10141664
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1c(c(c(cc1)Cl)C)Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Nc1ccc(c(c1Cl)C)Cl
• InChI: InChI=1S/C17H20Cl2N4O/c1-10-9-20-22-16(10)12-5-7-23(8-6-12)17(24)21-14-4-3-13(18)11(2)15(14)19/h3-4,9,12H,5-8H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: HRNGFCLFUVWSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dichloro-3-methylphenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dichloro-3-methylphenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2,4-dichloro-3-methylphenyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.063935
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.264868
• LogD (pH = 7.4): 4.264941
• Log P: 4.264951
• 摩尔折射率: 99.1582 cm^3
• 极化性: 36.706543 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2