3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine

• ChemBase编号: 363305
• 分子式: C17H25F4N3
• 平均质量: 347.3941128
• 单一同位素质量: 347.1984607
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(CCC(C(F)F)(F)F)CCC1
• Canonical SMILES: FC(C(CCN1CCCC(C1)c1nccn1CC1CCC1)(F)F)F
• InChI: InChI=1S/C17H25F4N3/c18-16(19)17(20,21)6-9-23-8-2-5-14(12-23)15-22-7-10-24(15)11-13-3-1-4-13/h7,10,13-14,16H,1-6,8-9,11-12H2
• InChIKey: WWLHRMSNFIDJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.48673072
• LogD (pH = 7.4): 2.5865464
• Log P: 3.5064774
• 摩尔折射率: 84.1457 cm^3
• 极化性: 31.837698 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.42
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7