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

• ChemBase编号: 371578
• 分子式: C19H22F2N6
• 平均质量: 372.4149864
• 单一同位素质量: 372.18740117
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(c(F)ccc2)F)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccc(c1F)F)Cn1cncc1
• InChI: InChI=1S/C19H22F2N6/c1-25-17(12-27-9-7-22-13-27)23-24-19(25)15-5-3-8-26(11-15)10-14-4-2-6-16(20)18(14)21/h2,4,6-7,9,13,15H,3,5,8,10-12H2,1H3
• InChIKey: BAXVZYVKPMPKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-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): -0.79285866
• LogD (pH = 7.4): 1.3369137
• Log P: 1.7963208
• 摩尔折射率: 100.9752 cm^3
• 极化性: 36.93071 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: 1.5
• LOG S: -2.19
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5