3-(cyclopropylmethyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 442902
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(CN(C(=O)c2ccc(n3cncc3)cc2)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)n1cncc1)CC1CC1
• InChI: InChI=1S/C20H23N3O3/c24-18(16-4-6-17(7-5-16)23-11-9-21-14-23)22-10-1-8-20(13-22,19(25)26)12-15-2-3-15/h4-7,9,11,14-15H,1-3,8,10,12-13H2,(H,25,26)
• InChIKey: XBLDOIORRLEXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[4-(imidazol-1-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2533813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6973033
• LogD (pH = 7.4): 0.7260436
• Log P: 1.7547047
• 摩尔折射率: 107.5555 cm^3
• 极化性: 37.720894 Å^3
• 极化表面积: 75.43 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: 1.67
• LOG S: -3.2
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5