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

• ChemBase编号: 471206
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)CN)CCC1)C
• Canonical SMILES: NCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C16H28N6O2/c1-20-14(11-21-7-4-13(23)5-8-21)18-19-16(20)12-3-2-6-22(10-12)15(24)9-17/h12-13,23H,2-11,17H2,1H3
• InChIKey: JBXNTGNPLAJEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(3-{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-amino-1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-{[5-(1-glycylpiperidin-3-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: 2
• LogD (pH = 5.5): -5.9125977
• LogD (pH = 7.4): -3.3255408
• Log P: -2.4810145
• 摩尔折射率: 93.3636 cm^3
• 极化性: 35.417194 Å^3
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.55
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4