2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 682438
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1CN(C(C)C)CCC1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)19-7-5-6-15(10-19)9-17-16(21)11-20-14(4)8-13(3)18-20/h8,12,15H,5-7,9-11H2,1-4H3,(H,17,21)
• InChIKey: OTGSOTUQPHBTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-[(1-isopropylpiperidin-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-isopropylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.617591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4517848
• LogD (pH = 7.4): -1.1441393
• Log P: 0.9291007
• 摩尔折射率: 96.8438 cm^3
• 极化性: 32.92155 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5