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

• ChemBase编号: 772703
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1C1CCN(CCC(=O)N)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C17H30N6O2/c1-21-16(12-23-9-4-14(24)5-10-23)19-20-17(21)13-2-7-22(8-3-13)11-6-15(18)25/h13-14,24H,2-12H2,1H3,(H2,18,25)
• InChIKey: AHPQJBHPWDHMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanamide
• IUPAC传统名: 3-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)propanamide
• 别名: 3-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.37
• 极化表面积: 100.51 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.098153
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.086907
• LogD (pH = 7.4): -3.4776433
• Log P: -2.031633
• 摩尔折射率: 98.4929 cm^3
• 极化性: 37.177197 Å^3
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 6