N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 742404
• 分子式: C21H30N2O4S
• 平均质量: 406.5389
• 单一同位素质量: 406.19262845
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCC3=CCCCC3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C21H30N2O4S/c1-28(25,26)23-15-12-18(13-16-23)27-20-10-6-5-9-19(20)21(24)22-14-11-17-7-3-2-4-8-17/h5-7,9-10,18H,2-4,8,11-16H2,1H3,(H,22,24)
• InChIKey: WFDQJJMSAYBRGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.133859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7139488
• LogD (pH = 7.4): 1.7139488
• Log P: 1.713949
• 摩尔折射率: 111.0926 cm^3
• 极化性: 43.24706 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.74
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6