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

• ChemBase编号: 434127
• 分子式: C19H27ClFN5
• 平均质量: 379.9025832
• 单一同位素质量: 379.19390179
• SMILES: n1(c(nnc1C1CCN(Cc2c(cc(cc2)F)Cl)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1Cl)F)CN(C)C
• InChI: InChI=1S/C19H27ClFN5/c1-4-26-18(13-24(2)3)22-23-19(26)14-7-9-25(10-8-14)12-15-5-6-16(21)11-17(15)20/h5-6,11,14H,4,7-10,12-13H2,1-3H3
• InChIKey: SMOYRZBNHXHVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2-chloro-4-fluorobenzyl)piperidin-4-yl]-4-ethyl-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): -0.37022352
• LogD (pH = 7.4): 2.2282376
• Log P: 2.5702817
• 摩尔折射率: 106.5448 cm^3
• 极化性: 39.816505 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6