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

• ChemBase编号: 344109
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)C2=CCCCC2)CC1)C)Cn1nccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1=CCCCC1)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C27H36N4O2/c1-21-9-6-7-12-24(21)19-25(29(2)26(32)20-31-16-8-15-28-31)22-13-17-30(18-14-22)27(33)23-10-4-3-5-11-23/h6-10,12,15-16,22,25H,3-5,11,13-14,17-20H2,1-2H3
• InChIKey: NSPSGWOFLVKIGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.783898
• LogD (pH = 7.4): 3.7840111
• Log P: 3.7840126
• 摩尔折射率: 143.359 cm^3
• 极化性: 50.519714 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7