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

• ChemBase编号: 628631
• 分子式: C19H24FN7
• 平均质量: 369.4391632
• 单一同位素质量: 369.20772202
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(c(F)ccc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccc(c1C)F)Cn1cncn1
• InChI: InChI=1S/C19H24FN7/c1-14-16(4-3-5-17(14)20)10-26-8-6-15(7-9-26)19-24-23-18(25(19)2)11-27-13-21-12-22-27/h3-5,12-13,15H,6-11H2,1-2H3
• InChIKey: UFJHMSULXPUYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1477238
• LogD (pH = 7.4): 0.6175273
• Log P: 1.6472672
• 摩尔折射率: 116.18 cm^3
• 极化性: 38.11606 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.95
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5