[(5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 536199
• 分子式: C18H25ClFN5
• 平均质量: 365.8760032
• 单一同位素质量: 365.17825173
• SMILES: n1(c(nnc1C1CCN(Cc2c(F)cccc2Cl)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H25ClFN5/c1-23(2)12-17-21-22-18(24(17)3)13-7-9-25(10-8-13)11-14-15(19)5-4-6-16(14)20/h4-6,13H,7-12H2,1-3H3
• InChIKey: SQBUPZDUUGBBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2-chloro-6-fluorobenzyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5668405
• LogD (pH = 7.4): 1.9442778
• Log P: 2.2134738
• 摩尔折射率: 101.7962 cm^3
• 极化性: 37.98066 Å^3
• 极化表面积: 37.19 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: 1.86
• LOG S: -2.45
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5