N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 463458
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)c(n[nH]c1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1c[nH]nc1C)C
• InChI: InChI=1S/C20H27ClN4O/c1-15-19(12-22-23-15)20(26)24(2)13-17-4-3-10-25(14-17)11-9-16-5-7-18(21)8-6-16/h5-8,12,17H,3-4,9-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: JMAWTMXIFCAYJF-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,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,3-dimethyl-1H-pyrazole-4-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.754487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36700997
• LogD (pH = 7.4): 1.2081953
• Log P: 2.852935
• 摩尔折射率: 107.5514 cm^3
• 极化性: 40.48718 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6