3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 384270
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: c1(CCC2CN(Cc3ncc[nH]3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1ncc[nH]1)F
• InChI: InChI=1S/C17H21F2N3/c18-15-4-1-5-16(19)14(15)7-6-13-3-2-10-22(11-13)12-17-20-8-9-21-17/h1,4-5,8-9,13H,2-3,6-7,10-12H2,(H,20,21)
• InChIKey: BEBYWXMYCJHVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.71
• 极化表面积: 31.92 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.618488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5932367
• LogD (pH = 7.4): 3.0686052
• Log P: 3.3930233
• 摩尔折射率: 83.2259 cm^3
• 极化性: 31.518288 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5