1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 775015
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(c(c(cc2)C)F)F)CC1
• Canonical SMILES: Fc1c(C)ccc(c1F)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H21F2N3O2/c1-12-3-4-14(16(20)15(12)19)11-22-8-5-18(6-9-22,17(24)25)23-10-7-21-13(23)2/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H,24,25)
• InChIKey: JBMJNILIHJURKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-difluoro-4-methylbenzyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2300932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6353592
• LogD (pH = 7.4): 0.42627504
• Log P: 0.37272817
• 摩尔折射率: 90.0123 cm^3
• 极化性: 33.87584 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4