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

• ChemBase编号: 525290
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1(c(cc(n1)C)CNC(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H28N4O/c1-4-7-20-8-5-14(6-9-20)11-16(21)17-12-15-10-13(2)18-19(15)3/h10,14H,4-9,11-12H2,1-3H3,(H,17,21)
• InChIKey: RMBMCZXAXPQOTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.710668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.389727
• LogD (pH = 7.4): -0.9907966
• Log P: 0.95164984
• 摩尔折射率: 96.9216 cm^3
• 极化性: 32.917652 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: 1.08
• LOG S: -2.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6