N-(1-methyl-1H-pyrazol-4-yl)-2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 339905
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25-14-20(12-23-25)24-21(27)15-26-10-4-7-19(13-26)22(28)18-9-8-16-5-2-3-6-17(16)11-18/h2-3,5-6,8-9,11-12,14,19H,4,7,10,13,15H2,1H3,(H,24,27)
• InChIKey: RQGDSIZYWQASFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-methylpyrazol-4-yl)-2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]acetamide
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-2-[3-(2-naphthoyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.4348345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5811604
• LogD (pH = 7.4): 2.4644442
• Log P: 2.5030487
• 摩尔折射率: 121.7486 cm^3
• 极化性: 42.78573 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5