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

• ChemBase编号: 592362
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)CCn2cccc2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)CCn1cccc1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-16-5-4-6-17(15-16)26-20(19(24)25)8-13-22(14-9-20)18(23)7-12-21-10-2-3-11-21/h2-6,10-11,15H,7-9,12-14H2,1H3,(H,24,25)
• InChIKey: ZHECDUYOGKSYRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.839489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83990663
• LogD (pH = 7.4): -0.73982793
• Log P: 2.5039747
• 摩尔折射率: 97.2629 cm^3
• 极化性: 37.650894 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