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

• ChemBase编号: 502770
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)n(ncc1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H27FN4O/c1-23(20(26)19-6-10-22-24(19)2)15-17-8-12-25(13-9-17)11-7-16-4-3-5-18(21)14-16/h3-6,10,14,17H,7-9,11-13,15H2,1-2H3
• InChIKey: YHRJDYPRTBUIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-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): -0.666854
• LogD (pH = 7.4): 1.0715106
• Log P: 2.2623425
• 摩尔折射率: 113.5638 cm^3
• 极化性: 38.287426 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: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6