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

• ChemBase编号: 696358
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)n(ncc1)C
• Canonical SMILES: Fc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H27FN4O/c1-23(20(26)19-9-11-22-24(19)2)14-16-6-5-12-25(15-16)13-10-17-7-3-4-8-18(17)21/h3-4,7-9,11,16H,5-6,10,12-15H2,1-2H3
• InChIKey: MUSJSBUHHAALFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)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): -0.6785433
• LogD (pH = 7.4): 1.0433203
• Log P: 2.3038993
• 摩尔折射率: 113.465 cm^3
• 极化性: 38.28877 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: 1.98
• LOG S: -3.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6