1-[(2,3-difluoro-4-methylphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 382221
• 分子式: C20H24F2N6
• 平均质量: 386.4415664
• 单一同位素质量: 386.20305124
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(c(c(cc2)C)F)F)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccc(c(c1F)F)C)Cn1cncc1
• InChI: InChI=1S/C20H24F2N6/c1-14-5-6-15(19(22)18(14)21)10-27-8-3-4-16(11-27)20-25-24-17(26(20)2)12-28-9-7-23-13-28/h5-7,9,13,16H,3-4,8,10-12H2,1-2H3
• InChIKey: FAQQBWFTOCXGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-difluoro-4-methylbenzyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31828138
• LogD (pH = 7.4): 1.8254547
• Log P: 2.3097422
• 摩尔折射率: 106.0164 cm^3
• 极化性: 38.68895 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.68
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5