2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 382382
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(nc(nc1C)C)CC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C16H27N5O2/c1-12-17-13(2)21(18-12)11-16(23)20-7-3-14(4-8-20)19-9-5-15(22)6-10-19/h14-15,22H,3-11H2,1-2H3
• InChIKey: FIDFSGOAGWKMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.332734
• LogD (pH = 7.4): -2.7037094
• Log P: -1.0278864
• 摩尔折射率: 100.0762 cm^3
• 极化性: 33.80568 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.04
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3