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

• ChemBase编号: 699889
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(c(F)ccc2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccc(c1C)F)Cn1cncc1
• InChI: InChI=1S/C20H25FN6/c1-15-16(5-3-7-18(15)21)11-26-9-4-6-17(12-26)20-24-23-19(25(20)2)13-27-10-8-22-14-27/h3,5,7-8,10,14,17H,4,6,9,11-13H2,1-2H3
• InChIKey: GXIHKMXVAQZUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-2-methylphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-fluoro-2-methylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-fluoro-2-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): -1.3357959
• LogD (pH = 7.4): 0.85085034
• Log P: 2.1670403
• 摩尔折射率: 105.8 cm^3
• 极化性: 38.982594 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: 2.0
• LOG S: -2.59
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5