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

• ChemBase编号: 355493
• 分子式: C16H30N6O2
• 平均质量: 338.4484
• 单一同位素质量: 338.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)C(N)(C)C)C
• InChI: InChI=1S/C16H30N6O2/c1-16(2,17)15(24)22-7-5-12(6-8-22)14-19-18-13(21(14)4)11-20(3)9-10-23/h12,23H,5-11,17H2,1-4H3
• InChIKey: WUMHBQBIJSDZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 2-[methyl({4-methyl-5-[1-(2-methylalanyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.29862
• LogD (pH = 7.4): -2.9308295
• Log P: -1.6435534
• 摩尔折射率: 95.2928 cm^3
• 极化性: 36.136963 Å^3
• 极化表面积: 100.51 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: 2
• Log P: -0.5
• LOG S: -2.55
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 6