N-[(2-chlorophenyl)methyl]-3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 729070
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H29ClN4O2/c1-3-19-15(2)21(26-25-19)22(29)27-12-6-7-16(14-27)10-11-20(28)24-13-17-8-4-5-9-18(17)23/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: NGBSRRNGYSCAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.710506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3701227
• LogD (pH = 7.4): 3.3702145
• Log P: 3.3702366
• 摩尔折射率: 116.3716 cm^3
• 极化性: 43.875904 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6