N-(1-benzoylpiperidin-3-yl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 588013
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2ccccc2)CC(NC(=O)CCc2n(ncc2)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)c1ccccc1)CCc1ccnn1C
• InChI: InChI=1S/C19H24N4O2/c1-22-17(11-12-20-22)9-10-18(24)21-16-8-5-13-23(14-16)19(25)15-6-3-2-4-7-15/h2-4,6-7,11-12,16H,5,8-10,13-14H2,1H3,(H,21,24)
• InChIKey: SBMLGRXFCOTWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzoylpiperidin-3-yl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-(1-benzoylpiperidin-3-yl)-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-(1-benzoylpiperidin-3-yl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.328006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2294084
• LogD (pH = 7.4): 1.2295263
• Log P: 1.2295278
• 摩尔折射率: 107.7924 cm^3
• 极化性: 36.540806 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: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.8
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5