N-[(2-methoxyphenyl)methyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 741065
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)NCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-22-13-17(12-21-22)15-7-9-23(10-8-15)14-19(24)20-11-16-5-3-4-6-18(16)25-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,20,24)
• InChIKey: CYRFPVQXXLVGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: N-(2-methoxybenzyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.989797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13070025
• LogD (pH = 7.4): 1.1791768
• Log P: 1.2397987
• 摩尔折射率: 110.2524 cm^3
• 极化性: 37.575626 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6