1-(carbamoylmethyl)-N-(5-methyl-2-pentanamidophenyl)piperidine-3-carboxamide

• ChemBase编号: 408213
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)C1CN(CC(=O)N)CCC1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C1CCCN(C1)CC(=O)N)C
• InChI: InChI=1S/C20H30N4O3/c1-3-4-7-19(26)22-16-9-8-14(2)11-17(16)23-20(27)15-6-5-10-24(12-15)13-18(21)25/h8-9,11,15H,3-7,10,12-13H2,1-2H3,(H2,21,25)(H,22,26)(H,23,27)
• InChIKey: JVPAMIVTEYYDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(5-methyl-2-pentanamidophenyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(5-methyl-2-pentanamidophenyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[5-methyl-2-(pentanoylamino)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6285715
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.063564055
• LogD (pH = 7.4): 1.5463206
• Log P: 1.8653351
• 摩尔折射率: 108.1332 cm^3
• 极化性: 40.441986 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.55
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8