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

• ChemBase编号: 722625
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)CNC)CCC1)C
• Canonical SMILES: CNCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H30N6O2/c1-18-10-16(25)23-7-3-4-13(11-23)17-20-19-15(21(17)2)12-22-8-5-14(24)6-9-22/h13-14,18,24H,3-12H2,1-2H3
• InChIKey: MDSONKKMZYNOHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.967997
• LogD (pH = 7.4): -3.5135558
• Log P: -2.048434
• 摩尔折射率: 98.1382 cm^3
• 极化性: 37.25236 Å^3
• 极化表面积: 86.52 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: 2
• Log P: -1.41
• LOG S: -1.86
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5