N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 606609
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(cn(nc1)C)C(NC(=O)CC1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H30N4O/c1-5-16(15-11-18-20(4)12-15)19-17(22)10-14-6-8-21(9-7-14)13(2)3/h11-14,16H,5-10H2,1-4H3,(H,19,22)
• InChIKey: GKCUETZYMWCABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[1-(1-methylpyrazol-4-yl)propyl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.68278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6013457
• LogD (pH = 7.4): -0.19114949
• Log P: 1.7334286
• 摩尔折射率: 101.2902 cm^3
• 极化性: 34.83851 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6