2-{[2-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)phenyl]amino}acetic acid

• ChemBase编号: 723563
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)c2c(NCC(=O)O)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-3-4-9-15-18(25)20(2)10-11-21(15)17(24)13-7-5-6-8-14(13)19-12-16(22)23/h5-8,15,19H,3-4,9-12H2,1-2H3,(H,22,23)
• InChIKey: JMSNEDZUXNFNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)phenyl]amino}acetic acid
• 别名: ({2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.8187172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11486474
• LogD (pH = 7.4): -1.4538684
• Log P: 1.7992915
• 摩尔折射率: 95.1593 cm^3
• 极化性: 35.600655 Å^3
• 极化表面积: 89.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 89.95 Å^2