1-(4-chlorophenyl)-N-{[1-(4-methyl-2-oxopentanoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 820636
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)C(=O)CC(C)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H29ClN2O3/c1-15(2)12-19(26)20(27)25-11-3-4-16(14-25)13-24-21(28)22(9-10-22)17-5-7-18(23)8-6-17/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,24,28)
• InChIKey: XKZVQGXKIJNGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(4-methyl-2-oxopentanoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(4-methyl-2-oxopentanoyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(4-methyl-2-oxopentanoyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.978422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.744248
• LogD (pH = 7.4): 3.7442482
• Log P: 3.7442482
• 摩尔折射率: 109.7266 cm^3
• 极化性: 42.703655 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.84
• LOG S: -5.51
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6