2-[ethyl(methyl)amino]-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 833861
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(CC)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O)C
• InChI: InChI=1S/C19H34N6O2/c1-4-22(2)14-18(27)25-11-5-15(6-12-25)19-21-20-17(23(19)3)13-24-9-7-16(26)8-10-24/h15-16,26H,4-14H2,1-3H3
• InChIKey: KQIWBZSAXYUYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(methyl)amino]-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[ethyl(methyl)amino]-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-({5-[1-(N-ethyl-N-methylglycyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6643214
• LogD (pH = 7.4): -2.0349314
• Log P: -1.4644856
• 摩尔折射率: 108.3355 cm^3
• 极化性: 40.92554 Å^3
• 极化表面积: 77.73 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.89
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6