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

• ChemBase编号: 681471
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(Cc2c(c(F)ccc2)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1cccc(c1C)F)C
• InChI: InChI=1S/C19H27FN4/c1-14(2)11-17-13-24(22-21-17)18-7-9-23(10-8-18)12-16-5-4-6-19(20)15(16)3/h4-6,13-14,18H,7-12H2,1-3H3
• InChIKey: WZDOYUFGEBUUHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2316409
• LogD (pH = 7.4): 3.0001626
• Log P: 3.9911263
• 摩尔折射率: 107.0077 cm^3
• 极化性: 36.322285 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.71
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5