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

• ChemBase编号: 436204
• 分子式: C20H28FN5O2
• 平均质量: 389.4670232
• 单一同位素质量: 389.22270338
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1)CN(C)C)CC
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H28FN5O2/c1-5-26-18(13-24(2)3)22-23-19(26)14-8-10-25(11-9-14)20(27)15-6-7-17(28-4)16(21)12-15/h6-7,12,14H,5,8-11,13H2,1-4H3
• InChIKey: VDPSOGAHXYTOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-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): 0.13056849
• LogD (pH = 7.4): 1.114349
• Log P: 1.1651614
• 摩尔折射率: 108.5323 cm^3
• 极化性: 40.036846 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.41
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6