1-(2,6-difluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 649044
• 分子式: C19H20F2N6O
• 平均质量: 386.3985064
• 单一同位素质量: 386.16666573
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(F)cccc2F)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1c(F)cccc1F)Cn1cncc1
• InChI: InChI=1S/C19H20F2N6O/c1-25-16(11-26-9-7-22-12-26)23-24-18(25)13-4-3-8-27(10-13)19(28)17-14(20)5-2-6-15(17)21/h2,5-7,9,12-13H,3-4,8,10-11H2,1H3
• InChIKey: KSQRMTSSJCMVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,6-difluorobenzoyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,6-difluorobenzoyl)-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): 0.62744546
• LogD (pH = 7.4): 1.0922071
• Log P: 1.1529164
• 摩尔折射率: 101.3043 cm^3
• 极化性: 36.569393 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.82
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4