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

• ChemBase编号: 603031
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC(=O)N(C)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC(=O)N(C)C
• InChI: InChI=1S/C18H32N6O2/c1-21(2)17(26)13-24-8-4-5-14(11-24)18-20-19-16(22(18)3)12-23-9-6-15(25)7-10-23/h14-15,25H,4-13H2,1-3H3
• InChIKey: SBGDJVMCBJOVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{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-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(3-{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): -4.4067335
• LogD (pH = 7.4): -1.9510174
• Log P: -1.6653862
• 摩尔折射率: 103.4329 cm^3
• 极化性: 39.012768 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