4-[3-(3,4-difluorophenyl)-5-(1-methylpyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 539722
• 分子式: C19H25F2N5
• 平均质量: 361.4321064
• 单一同位素质量: 361.20780227
• SMILES: n1c(n(nc1c1cc(c(cc1)F)F)C1CCN(CC1)C)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)c1nc(nn1C1CCN(CC1)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2N5/c1-24-9-6-15(7-10-24)26-19(14-5-8-25(2)12-14)22-18(23-26)13-3-4-16(20)17(21)11-13/h3-4,11,14-15H,5-10,12H2,1-2H3
• InChIKey: GIMHGTUIJPESKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-5-(1-methylpyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-5-(1-methylpyrrolidin-3-yl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[3-(3,4-difluorophenyl)-5-(1-methylpyrrolidin-3-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.510086
• LogD (pH = 7.4): -0.052706636
• Log P: 2.7144892
• 摩尔折射率: 120.8425 cm^3
• 极化性: 37.54451 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3