1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 718992
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c1(n(ccn1)C)CN1CCC(C(=O)O)(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1nccn1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-24-11-8-23-16(24)13-25-9-6-18(7-10-25,17(26)27)12-14-4-2-3-5-15(14)19(20,21)22/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,26,27)
• InChIKey: JRYXLQFZYXWGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.216005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.735709
• LogD (pH = 7.4): 0.5500405
• Log P: 0.73359054
• 摩尔折射率: 95.3318 cm^3
• 极化性: 35.62775 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6