1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 369138
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H23N3O4/c1-14-20-8-11-22(14)19(18(25)26)6-9-21(10-7-19)17(24)12-15-2-4-16(13-23)5-3-15/h2-5,8,11,23H,6-7,9-10,12-13H2,1H3,(H,25,26)
• InChIKey: APTMWAOVXRJSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7290807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0742329
• LogD (pH = 7.4): -1.4185538
• Log P: -1.0916388
• 摩尔折射率: 95.7347 cm^3
• 极化性: 36.716328 Å^3
• 极化表面积: 95.66 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: 2
• Log P: 0.11
• LOG S: -3.21
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5