4-methoxy-N-(2-methoxyethyl)-2-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 568191
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CC1=CC[C@H](CC1)C(=C)C)OC
• InChI: InChI=1S/C26H38N2O4/c1-19(2)21-7-5-20(6-8-21)18-28-14-11-22(12-15-28)32-25-17-23(31-4)9-10-24(25)26(29)27-13-16-30-3/h5,9-10,17,21-22H,1,6-8,11-16,18H2,2-4H3,(H,27,29)/t21-/m1/s1
• InChIKey: AACSUCVUEFINAF-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 2-[(1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-piperidinyl)oxy]-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1832683
• LogD (pH = 7.4): 1.9037199
• Log P: 3.169669
• 摩尔折射率: 129.4478 cm^3
• 极化性: 49.781345 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.11
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8