1-[(2-chloro-4-fluorophenyl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 480128
• 分子式: C16H17ClFN3O2
• 平均质量: 337.7764832
• 单一同位素质量: 337.0993327
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H17ClFN3O2/c17-14-9-13(18)2-1-12(14)10-20-6-3-16(4-7-20,15(22)23)21-8-5-19-11-21/h1-2,5,8-9,11H,3-4,6-7,10H2,(H,22,23)
• InChIKey: PTOQCQOTEQBPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-chloro-4-fluorobenzyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0281684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35124156
• LogD (pH = 7.4): 0.30548486
• Log P: 0.33878106
• 摩尔折射率: 85.1188 cm^3
• 极化性: 32.555405 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: 1.73
• LOG S: -5.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4