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

• ChemBase编号: 409383
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CCn2cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1C)C(=O)O)CCn1cccc1
• InChI: InChI=1S/C20H24N2O4/c1-16-6-2-3-7-17(16)26-20(19(24)25)9-14-22(15-10-20)18(23)8-13-21-11-4-5-12-21/h2-7,11-12H,8-10,13-15H2,1H3,(H,24,25)
• InChIKey: XJGPDYQIVRBSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8462858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8464671
• LogD (pH = 7.4): -0.7365395
• Log P: 2.5039747
• 摩尔折射率: 97.2629 cm^3
• 极化性: 37.65174 Å^3
• 极化表面积: 71.77 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.35
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6