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

• ChemBase编号: 586075
• 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)C(C)C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)20-7-5-14(6-8-20)10-16(21)17-11-15-9-13(3)18-19(15)4/h9,12,14H,5-8,10-11H2,1-4H3,(H,17,21)
• InChIKey: RFDPHJARIXLGIE-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-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.710667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4898431
• LogD (pH = 7.4): -1.0788853
• Log P: 0.84570247
• 摩尔折射率: 96.8164 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5