N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 730592
• 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)n(ncc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H27ClN4O/c1-23(20(26)19-9-11-22-24(19)2)14-17-4-3-12-25(15-17)13-10-16-5-7-18(21)8-6-16/h5-9,11,17H,3-4,10,12-15H2,1-2H3
• InChIKey: BSBMPOVWZABHHL-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,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4803792
• LogD (pH = 7.4): 1.0664576
• Log P: 2.765242
• 摩尔折射率: 118.0534 cm^3
• 极化性: 40.488068 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.55
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6