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

• ChemBase编号: 510971
• 分子式: C19H25F2N5O2
• 平均质量: 393.4309064
• 单一同位素质量: 393.19763151
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(cc(cc2F)OC)F)CC1)CN(C)C)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H25F2N5O2/c1-24(2)11-16-22-23-18(25(16)3)12-5-7-26(8-6-12)19(27)17-14(20)9-13(28-4)10-15(17)21/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: REJGFWINHKVHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,6-difluoro-4-methoxybenzoyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08783743
• LogD (pH = 7.4): 0.899716
• Log P: 0.95105535
• 摩尔折射率: 104.0001 cm^3
• 极化性: 37.951523 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.6
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5