N-[(1-hydroxycyclohexyl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 327365
• 分子式: C20H30N2O5S
• 平均质量: 410.5276
• 单一同位素质量: 410.18754307
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCC3(O)CCCCC3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H30N2O5S/c1-28(25,26)22-13-9-16(10-14-22)27-18-8-4-3-7-17(18)19(23)21-15-20(24)11-5-2-6-12-20/h3-4,7-8,16,24H,2,5-6,9-15H2,1H3,(H,21,23)
• InChIKey: MNRUQQLYDUYHDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6715673
• LogD (pH = 7.4): 0.6715673
• Log P: 0.67156744
• 摩尔折射率: 107.0157 cm^3
• 极化性: 42.304848 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -4.97
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5