2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 596284
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(c2c(ccc(c2)C)OC)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-13-7-8-16(25-2)15(11-13)18(19(23)24)20-9-10-21(17(22)12-20)14-5-3-4-6-14/h7-8,11,14,18H,3-6,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: XCFNQANVBAEEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: (4-cyclopentyl-3-oxopiperazin-1-yl)(2-methoxy-5-methylphenyl)acetic acid
• 别名: (4-cyclopentyl-3-oxopiperazin-1-yl)(2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0507843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7394841
• LogD (pH = 7.4): -0.84594905
• Log P: 1.2896621
• 摩尔折射率: 94.0794 cm^3
• 极化性: 36.669506 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.74
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5