2-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 374291
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(CC(=O)N(C)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C18H32N6O2/c1-21(2)17(26)13-24-8-4-14(5-9-24)18-20-19-16(22(18)3)12-23-10-6-15(25)7-11-23/h14-15,25H,4-13H2,1-3H3
• InChIKey: NMCDYENMFDACPC-UHFFFAOYSA-N

名称和登记号

名称

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

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): -4.6427803
• LogD (pH = 7.4): -2.1358361
• Log P: -1.8212936
• 摩尔折射率: 103.5869 cm^3
• 极化性: 39.01306 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.16
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5