3-[2-(2,4-difluorophenyl)ethyl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase编号: 448449
• 分子式: C21H29F2N3
• 平均质量: 361.4718664
• 单一同位素质量: 361.23295438
• SMILES: n1(c(CN2CC(CCc3c(cc(cc3)F)F)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)CCc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H29F2N3/c1-16(2)12-26-15-24-11-20(26)14-25-9-3-4-17(13-25)5-6-18-7-8-19(22)10-21(18)23/h7-8,10-11,15-17H,3-6,9,12-14H2,1-2H3
• InChIKey: YMMOVGSNNMBBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0609915
• LogD (pH = 7.4): 3.7042987
• Log P: 4.707837
• 摩尔折射率: 102.4173 cm^3
• 极化性: 38.78223 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: 4.35
• LOG S: -4.54
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7