N-[2-methyl-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 325037
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(Nc1cc(NC(=O)NCCN2C(=O)CCCC2)ccc1C)C1CCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C1CCCC1)C)NCCN1CCCCC1=O
• InChI: InChI=1S/C21H30N4O3/c1-15-9-10-17(14-18(15)24-20(27)16-6-2-3-7-16)23-21(28)22-11-13-25-12-5-4-8-19(25)26/h9-10,14,16H,2-8,11-13H2,1H3,(H,24,27)(H2,22,23,28)
• InChIKey: DPRRTQSAUHVYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-methyl-5-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{2-methyl-5-[({[2-(2-oxopiperidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• 摩尔折射率: 110.7864 cm^3
• 极化性: 41.17183 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.4683
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4382625
• LogD (pH = 7.4): 2.4382622
• Log P: 2.4382625

Provided by Chembridge

• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.36