1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 715184
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(C(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)C)c(ncc1)C
• Canonical SMILES: Cc1nccn1C(C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C19H23N3O4/c1-14(22-13-10-20-15(22)2)17(23)21-11-8-19(9-12-21,18(24)25)26-16-6-4-3-5-7-16/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: CNRLANKVALPOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2-methylimidazol-1-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.535467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.059272703
• LogD (pH = 7.4): -0.43075004
• Log P: -0.047523208
• 摩尔折射率: 94.6529 cm^3
• 极化性: 36.77987 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5