N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 491510
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-16-6-3-4-8-18(16)10-9-17-7-5-11-24(13-17)15-20(25)22-19-12-21-23(2)14-19/h3-4,6,8,12,14,17H,5,7,9-11,13,15H2,1-2H3,(H,22,25)
• InChIKey: BERIQFHQESTHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.435271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3267431
• LogD (pH = 7.4): 2.9483042
• Log P: 3.2820163
• 摩尔折射率: 114.2052 cm^3
• 极化性: 38.752125 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6