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

• ChemBase编号: 566843
• 分子式: C19H36N6O
• 平均质量: 364.52874
• 单一同位素质量: 364.2950598
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCCN(C)C)CCC1)C
• Canonical SMILES: CN(CCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O)C
• InChI: InChI=1S/C19H36N6O/c1-22(2)9-5-11-24-10-4-6-16(14-24)19-21-20-18(23(19)3)15-25-12-7-17(26)8-13-25/h16-17,26H,4-15H2,1-3H3
• InChIKey: ZZBSQLZQATWBHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.7629657
• LogD (pH = 7.4): -3.3193521
• Log P: -0.7051747
• 摩尔折射率: 108.6172 cm^3
• 极化性: 41.149952 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.9
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 7