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

• ChemBase编号: 664786
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(=O)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-15(27)19-12-20(24-23-19)21(28)25(2)13-16-6-5-10-26(14-16)11-9-17-7-3-4-8-18(17)22/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: WHJGRUCQPUJYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5223227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27012813
• LogD (pH = 7.4): 1.3334689
• Log P: 1.458745
• 摩尔折射率: 108.2798 cm^3
• 极化性: 40.2935 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7