1-[3-(1H-imidazol-1-yl)propanoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 440146
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CCn2cncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1C)C(=O)O)CCn1cncc1
• InChI: InChI=1S/C19H23N3O4/c1-15-4-2-3-5-16(15)26-19(18(24)25)7-11-22(12-8-19)17(23)6-10-21-13-9-20-14-21/h2-5,9,13-14H,6-8,10-12H2,1H3,(H,24,25)
• InChIKey: JRVDHFBOAOCNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-yl)propanoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(imidazol-1-yl)propanoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(1H-imidazol-1-yl)propanoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7343462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47155344
• LogD (pH = 7.4): -0.21666
• Log P: 0.49647295
• 摩尔折射率: 95.4589 cm^3
• 极化性: 36.78187 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6