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

• ChemBase编号: 385751
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C1(C(=O)O)(CCN(C(=O)CCn2cccc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCn1cccc1
• InChI: InChI=1S/C19H22N2O4/c22-17(8-13-20-11-4-5-12-20)21-14-9-19(10-15-21,18(23)24)25-16-6-2-1-3-7-16/h1-7,11-12H,8-10,13-15H2,(H,23,24)
• InChIKey: UFEJOOSJYGAXNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7627513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25237235
• LogD (pH = 7.4): -1.2885412
• Log P: 1.9905533
• 摩尔折射率: 92.2217 cm^3
• 极化性: 35.889652 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: 2.53
• LOG S: -3.86
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6