N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide

• ChemBase编号: 591204
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCC1=CCCCC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H34N2O4/c1-30-21-9-10-23(31-20-12-15-27(16-13-20)25(29)19-7-8-19)22(17-21)24(28)26-14-11-18-5-3-2-4-6-18/h5,9-10,17,19-20H,2-4,6-8,11-16H2,1H3,(H,26,28)
• InChIKey: JLDVJRKBHSLIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.724212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8410347
• LogD (pH = 7.4): 2.841035
• Log P: 2.8410351
• 摩尔折射率: 121.354 cm^3
• 极化性: 46.44768 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.73
• LOG S: -5.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7