2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol

• ChemBase编号: 694810
• 分子式: C14H27N5O2
• 平均质量: 297.39648
• 单一同位素质量: 297.21647513
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(CO)CO)CCC1)C
• Canonical SMILES: OCC(N1CCCC(C1)c1nnc(n1C)CN(C)C)CO
• InChI: InChI=1S/C14H27N5O2/c1-17(2)8-13-15-16-14(18(13)3)11-5-4-6-19(7-11)12(9-20)10-21/h11-12,20-21H,4-10H2,1-3H3
• InChIKey: HHAPGARSYYNRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol
• 别名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.738354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.063662
• LogD (pH = 7.4): -2.282219
• Log P: -1.4222755
• 摩尔折射率: 84.2632 cm^3
• 极化性: 31.784628 Å^3
• 极化表面积: 77.65 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: 0.17
• LOG S: -0.51
• 极化表面积: 77.65 Å^2
• 可自由旋转的化学键: 6