4-(cyclopentylmethyl)-N-[4-methyl-3-(2-methylpropanamido)phenyl]piperazine-1-carboxamide

• ChemBase编号: 489598
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(N1CCN(CC2CCCC2)CC1)Nc1cc(NC(=O)C(C)C)c(cc1)C
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1C)NC(=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-16(2)21(27)24-20-14-19(9-8-17(20)3)23-22(28)26-12-10-25(11-13-26)15-18-6-4-5-7-18/h8-9,14,16,18H,4-7,10-13,15H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: PFIVPMIREGEXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopentylmethyl)-N-[4-methyl-3-(2-methylpropanamido)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(cyclopentylmethyl)-N-[4-methyl-3-(2-methylpropanamido)phenyl]piperazine-1-carboxamide
• 别名: 4-(cyclopentylmethyl)-N-[3-(isobutyrylamino)-4-methylphenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.360622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2472816
• LogD (pH = 7.4): 3.0205731
• Log P: 3.8362508
• 摩尔折射率: 115.6908 cm^3
• 极化性: 43.31201 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.08
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5