N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 541390
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1(c(cc(n1)C)CNC(=O)CC1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: O=C(CC1CC(C)(C)NC(C1)(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H30N4O/c1-12-7-14(21(6)19-12)11-18-15(22)8-13-9-16(2,3)20-17(4,5)10-13/h7,13,20H,8-11H2,1-6H3,(H,18,22)
• InChIKey: RVBIOXAOLCYHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.751731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1500618
• LogD (pH = 7.4): -1.7262748
• Log P: 1.083575
• 摩尔折射率: 100.4683 cm^3
• 极化性: 34.75917 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.88
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4