3-(cyclopropylmethyl)-1-(4-oxo-4-phenylbutanoyl)piperidine-3-carboxylic acid

• ChemBase编号: 463434
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C(=O)O)(CN(C(=O)CCC(=O)c2ccccc2)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H25NO4/c22-17(16-5-2-1-3-6-16)9-10-18(23)21-12-4-11-20(14-21,19(24)25)13-15-7-8-15/h1-3,5-6,15H,4,7-14H2,(H,24,25)
• InChIKey: IMLWEZHMCFWOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(4-oxo-4-phenylbutanoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(4-oxo-4-phenylbutanoyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(4-oxo-4-phenylbutanoyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.098397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0783527
• LogD (pH = 7.4): -0.60631955
• Log P: 2.4936285
• 摩尔折射率: 93.647 cm^3
• 极化性: 36.439198 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 7