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

• ChemBase编号: 352029
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc(c(cc2)F)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccc(c(c1)C)F)Cn1cncc1
• InChI: InChI=1S/C20H25FN6/c1-15-10-16(5-6-18(15)21)11-26-8-3-4-17(12-26)20-24-23-19(25(20)2)13-27-9-7-22-14-27/h5-7,9-10,14,17H,3-4,8,11-13H2,1-2H3
• InChIKey: OVNSQTFPSRNJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methylphenyl)methyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-fluoro-3-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): -1.2397603
• LogD (pH = 7.4): 0.97334594
• Log P: 2.1670403
• 摩尔折射率: 105.8 cm^3
• 极化性: 38.982384 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