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

• ChemBase编号: 595586
• 分子式: C16H23F4N3
• 平均质量: 333.3675328
• 单一同位素质量: 333.18281063
• SMILES: c1(n(CC2CC2)ccn1)C1CN(CCC(C(F)F)(F)F)CCC1
• Canonical SMILES: FC(C(CCN1CCCC(C1)c1nccn1CC1CC1)(F)F)F
• InChI: InChI=1S/C16H23F4N3/c17-15(18)16(19,20)5-8-22-7-1-2-13(11-22)14-21-6-9-23(14)10-12-3-4-12/h6,9,12-13,15H,1-5,7-8,10-11H2
• InChIKey: XQNZDTZBWLVYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-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): 0.04216206
• LogD (pH = 7.4): 2.1419778
• Log P: 3.0619087
• 摩尔折射率: 79.5447 cm^3
• 极化性: 30.025484 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: 2.6
• LOG S: -2.84
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7