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

• ChemBase编号: 325805
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N[C@@H]3CC[C@H](CC3)O)cccc2)CC1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O5S/c1-27(24,25)21-12-10-16(11-13-21)26-18-5-3-2-4-17(18)19(23)20-14-6-8-15(22)9-7-14/h2-5,14-16,22H,6-13H2,1H3,(H,20,23)/t14-,15-
• InChIKey: ZJVBIBZNFMDNNJ-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.051182073
• LogD (pH = 7.4): 0.05118213
• Log P: 0.05118219
• 摩尔折射率: 102.5033 cm^3
• 极化性: 40.47243 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -4.4
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4