4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6,8-difluoroquinoline

• ChemBase编号: 747223
• 分子式: C21H22F2N4
• 平均质量: 368.4229864
• 单一同位素质量: 368.18125316
• SMILES: c12c(N3CCC(c4n(CC5CC5)ccn4)CC3)ccnc1c(cc(c2)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(ccn2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H22F2N4/c22-16-11-17-19(3-6-24-20(17)18(23)12-16)26-8-4-15(5-9-26)21-25-7-10-27(21)13-14-1-2-14/h3,6-7,10-12,14-15H,1-2,4-5,8-9,13H2
• InChIKey: DXVJJKKGVDWWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6,8-difluoroquinoline
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-6,8-difluoroquinoline
• 别名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6,8-difluoroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8050528
• LogD (pH = 7.4): 3.6653578
• Log P: 3.8028984
• 摩尔折射率: 100.8711 cm^3
• 极化性: 38.753647 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.78
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4