3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase编号: 688820
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1)C1=CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C23H30N2O4/c26-22(24-19-7-8-20-21(16-19)29-15-14-28-20)9-6-17-10-12-25(13-11-17)23(27)18-4-2-1-3-5-18/h4,7-8,16-17H,1-3,5-6,9-15H2,(H,24,26)
• InChIKey: HJSOGZQDBJAFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0346668
• LogD (pH = 7.4): 3.034669
• Log P: 3.034669
• 摩尔折射率: 113.1301 cm^3
• 极化性: 42.973038 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.82
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5