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

• ChemBase编号: 638496
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-13-15(11-21(2)20-13)19-17(23)12-22-10-6-4-8-16(22)14-7-3-5-9-18-14/h3,5,7,9,11,16H,4,6,8,10,12H2,1-2H3,(H,19,23)
• InChIKey: PZJVUZNQCLKRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(pyridin-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[2-(pyridin-2-yl)piperidin-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(2-pyridinyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.3271675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8169605
• LogD (pH = 7.4): 1.3007208
• Log P: 1.3122799
• 摩尔折射率: 101.6657 cm^3
• 极化性: 34.23886 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4