2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-[4-(2-methylpropanamido)phenyl]acetic acid

• ChemBase编号: 428876
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(CC(=O)N(CC1)C1CCCC1)C(C(=O)O)c1ccc(NC(=O)C(C)C)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)NC(=O)C(C)C)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H29N3O4/c1-14(2)20(26)22-16-9-7-15(8-10-16)19(21(27)28)23-11-12-24(18(25)13-23)17-5-3-4-6-17/h7-10,14,17,19H,3-6,11-13H2,1-2H3,(H,22,26)(H,27,28)
• InChIKey: NPXIHRHVYODTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-[4-(2-methylpropanamido)phenyl]acetic acid
• IUPAC传统名: (4-cyclopentyl-3-oxopiperazin-1-yl)[4-(2-methylpropanamido)phenyl]acetic acid
• 别名: (4-cyclopentyl-3-oxopiperazin-1-yl)[4-(isobutyrylamino)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8923125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6302846
• LogD (pH = 7.4): -0.8413862
• Log P: 1.1298158
• 摩尔折射率: 106.6394 cm^3
• 极化性: 40.95401 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -6.14
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6