N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 468504
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCC2=CCCCC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H32N2O4/c1-28-17-22(26)25-15-12-21(13-16-25)29-20-9-7-19(8-10-20)23(27)24-14-11-18-5-3-2-4-6-18/h5,7-10,21H,2-4,6,11-17H2,1H3,(H,24,27)
• InChIKey: SHJXWGIUFRVASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0447884
• LogD (pH = 7.4): 2.0447886
• Log P: 2.0447886
• 摩尔折射率: 113.945 cm^3
• 极化性: 43.50826 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: 2.74
• LOG S: -4.77
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7