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

• ChemBase编号: 669334
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCC1=CCCCC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H32N2O4/c1-17(26)25-14-11-19(12-15-25)29-22-9-8-20(28-2)16-21(22)23(27)24-13-10-18-6-4-3-5-7-18/h6,8-9,16,19H,3-5,7,10-15H2,1-2H3,(H,24,27)
• InChIKey: OWLMEQHSPQLTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[2-(1-cyclohexen-1-yl)ethyl]-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): 2.0612388
• LogD (pH = 7.4): 2.0612388
• Log P: 2.0612388
• 摩尔折射率: 113.9548 cm^3
• 极化性: 43.49414 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.37
• LOG S: -4.88
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6