2-(dimethylamino)-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 505108
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)CN(C)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O)C
• InChI: InChI=1S/C18H32N6O2/c1-21(2)13-17(26)24-10-4-14(5-11-24)18-20-19-16(22(18)3)12-23-8-6-15(25)7-9-23/h14-15,25H,4-13H2,1-3H3
• InChIKey: ACMSILYHQOFVFW-UHFFFAOYSA-N

名称和登记号

名称

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

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): -4.7563705
• LogD (pH = 7.4): -2.2155519
• Log P: -1.8212936
• 摩尔折射率: 103.5869 cm^3
• 极化性: 39.088566 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: -0.97
• LOG S: -2.34
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5