3-chloro-N-(2-hydroxyethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase编号: 337586
• 分子式: C16H23ClN2O5S
• 平均质量: 390.88222
• 单一同位素质量: 390.10162053
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CCO)C)cc2)Cl)CC1)C
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H23ClN2O5S/c1-18(9-10-20)16(21)12-3-4-15(14(17)11-12)24-13-5-7-19(8-6-13)25(2,22)23/h3-4,11,13,20H,5-10H2,1-2H3
• InChIKey: UFHHMGKKPZNBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-hydroxyethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC传统名: 3-chloro-N-(2-hydroxyethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• 别名: 3-chloro-N-(2-hydroxyethyl)-N-methyl-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22375119
• LogD (pH = 7.4): -0.22375108
• Log P: -0.22375108
• 摩尔折射率: 95.8134 cm^3
• 极化性: 37.644268 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5