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

• ChemBase编号: 415430
• 分子式: C20H29F2N5
• 平均质量: 377.4745664
• 单一同位素质量: 377.23910239
• SMILES: n1(c(nnc1C1CCN(Cc2c(c(c(cc2)C)F)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1F)F)C)CN(C)C
• InChI: InChI=1S/C20H29F2N5/c1-5-27-17(13-25(3)4)23-24-20(27)15-8-10-26(11-9-15)12-16-7-6-14(2)18(21)19(16)22/h6-7,15H,5,8-13H2,1-4H3
• InChIKey: FWQVQHYLRFJQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2,3-difluoro-4-methylbenzyl)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): -0.32279593
• LogD (pH = 7.4): 2.2778702
• Log P: 2.6223602
• 摩尔折射率: 106.9976 cm^3
• 极化性: 39.37069 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: 2.66
• LOG S: -3.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6