2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 435113
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-15-18(20(26)23-22-15)13-19(25)21-17-10-6-12-24(14-17)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-14H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: RDQORUIBGOABHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.8519216
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7106673
• LogD (pH = 7.4): -0.09255819
• Log P: 0.23863256
• 摩尔折射率: 114.002 cm^3
• 极化性: 39.414295 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.06
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7