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

• ChemBase编号: 671944
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C21H30N4O2/c1-16-19(21(27)23-22-16)14-20(26)24(2)18-11-7-13-25(15-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-15H2,1-2H3,(H2,22,23,27)
• InChIKey: CDOISHGLEKBLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 7.8751435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5962957
• LogD (pH = 7.4): -0.027663225
• Log P: 0.32109007
• 摩尔折射率: 118.8987 cm^3
• 极化性: 41.25556 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 7