3-(3-methoxypropyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 659518
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)(CC1)c1ccc(cc1)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)C1(CC1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C21H29NO4/c1-16-5-7-17(8-6-16)21(11-12-21)18(23)22-13-3-9-20(15-22,19(24)25)10-4-14-26-2/h5-8H,3-4,9-15H2,1-2H3,(H,24,25)
• InChIKey: OAUBAQOOAJGISM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4482365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1934617
• LogD (pH = 7.4): 0.4303591
• Log P: 3.2807174
• 摩尔折射率: 99.9065 cm^3
• 极化性: 38.833923 Å^3
• 极化表面积: 66.84 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: 2.61
• LOG S: -4.05
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7