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

• ChemBase编号: 825635
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: n1n(cc(/C=C/C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c1)C
• Canonical SMILES: CCN(C(=O)/C=C/c1cnn(c1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N4O/c1-4-28(24(29)10-9-22-17-25-26(3)18-22)19-21-11-14-27(15-12-21)16-13-23-8-6-5-7-20(23)2/h5-10,17-18,21H,4,11-16,19H2,1-3H3/b10-9+
• InChIKey: KOKURLBQEOTLRN-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25538296
• LogD (pH = 7.4): 1.6943593
• Log P: 3.5751264
• 摩尔折射率: 133.0054 cm^3
• 极化性: 45.973637 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7