3-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 497833
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(C(=O)N2CC(C(=O)O)(CCC2)CC)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)C1(CC1)c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-3-18(17(22)23)9-4-12-20(13-18)16(21)19(10-11-19)14-5-7-15(24-2)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H,22,23)
• InChIKey: NMAGTIOHXXVYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3047595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7385159
• LogD (pH = 7.4): -9.1692444E-4
• Log P: 2.9586082
• 摩尔折射率: 90.0476 cm^3
• 极化性: 35.218 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.95
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5