1-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 519735
• 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(Cc2cc(cc(c2)F)Cl)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)(C(=O)O)n2ccnc2)cc(c1)Cl
• InChI: InChI=1S/C16H17ClFN3O2/c17-13-7-12(8-14(18)9-13)10-20-4-1-16(2-5-20,15(22)23)21-6-3-19-11-21/h3,6-9,11H,1-2,4-5,10H2,(H,22,23)
• InChIKey: JMNPDINBIDHPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-5-fluorophenyl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-chloro-5-fluorophenyl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-chloro-5-fluorobenzyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.089199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3612335
• LogD (pH = 7.4): 0.29819474
• Log P: 0.32943445
• 摩尔折射率: 85.1188 cm^3
• 极化性: 32.5516 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