3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 391259
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1cccc(c1)c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C20H23NO4/c1-3-20(19(23)24)10-5-11-21(13-20)18(22)16-7-4-6-15(12-16)17-9-8-14(2)25-17/h4,6-9,12H,3,5,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: NVMVJWNJXJQVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[3-(5-methyl-2-furyl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.726286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5673354
• LogD (pH = 7.4): 0.78991216
• Log P: 3.4078727
• 摩尔折射率: 94.9365 cm^3
• 极化性: 37.251247 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.31
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4