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

• ChemBase编号: 352193
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(CCC(=O)NC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CNC(=O)CCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H32N6O2/c1-19-17(26)7-12-23-8-3-14(4-9-23)18-21-20-16(22(18)2)13-24-10-5-15(25)6-11-24/h14-15,25H,3-13H2,1-2H3,(H,19,26)
• InChIKey: DKJORYFLQNKSSG-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)-N-methylpropanamide
• IUPAC传统名: 3-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpropanamide
• 别名: 3-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.011294
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.8912625
• LogD (pH = 7.4): -3.297047
• Log P: -1.8079569
• 摩尔折射率: 103.3896 cm^3
• 极化性: 39.01306 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.04
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6