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

• ChemBase编号: 439121
• 分子式: C18H25ClFN5
• 平均质量: 365.8760032
• 单一同位素质量: 365.17825173
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)F)Cl)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H25ClFN5/c1-23(2)12-17-21-22-18(24(17)3)14-6-8-25(9-7-14)11-13-4-5-16(20)15(19)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3
• InChIKey: HAKFCLZZAPILAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(3-chloro-4-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): -0.7686644
• LogD (pH = 7.4): 1.8518271
• Log P: 2.2134738
• 摩尔折射率: 101.7962 cm^3
• 极化性: 37.99995 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: 2.41
• LOG S: -2.92
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5