N-(4-{2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carbonyl}phenyl)pentanamide

• ChemBase编号: 646354
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)c2ccc(NC(=O)CCCC)cc2)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)N1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C19H26N4O4/c1-3-4-5-16(24)22-14-8-6-13(7-9-14)19(27)23-11-10-21-18(26)15(23)12-17(25)20-2/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)
• InChIKey: KTUMPJSGLLZKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carbonyl}phenyl)pentanamide
• IUPAC传统名: N-(4-{2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carbonyl}phenyl)pentanamide
• 别名: N-[4-({2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazin-1-yl}carbonyl)phenyl]pentanamide

理论计算性质

JChem

• Acid pKa: 13.347845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16549933
• LogD (pH = 7.4): 0.16549894
• Log P: 0.16549939
• 摩尔折射率: 101.7044 cm^3
• 极化性: 38.20272 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.87
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7