2-(4-methoxy-3,5-dimethylphenyl)-2-{methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 523239
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(C(=O)O)N(CCN2C(=O)CCCC2)C)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(CCN1CCCCC1=O)C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13-11-15(12-14(2)18(13)25-4)17(19(23)24)20(3)9-10-21-8-6-5-7-16(21)22/h11-12,17H,5-10H2,1-4H3,(H,23,24)
• InChIKey: WIHGTMXKHKSLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-2-{methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (4-methoxy-3,5-dimethylphenyl)({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino})acetic acid
• 别名: (4-methoxy-3,5-dimethylphenyl){methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.5265089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33356714
• LogD (pH = 7.4): -0.3491475
• Log P: -0.33351064
• 摩尔折射率: 96.7628 cm^3
• 极化性: 37.31764 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7