3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(1-methoxypropan-2-yl)benzamide

• ChemBase编号: 578757
• 分子式: C17H25ClN2O5S
• 平均质量: 404.9088
• 单一同位素质量: 404.11727059
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC(COC)C)cc2)Cl)CC1)C
• Canonical SMILES: COCC(NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H25ClN2O5S/c1-12(11-24-2)19-17(21)13-4-5-16(15(18)10-13)25-14-6-8-20(9-7-14)26(3,22)23/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,19,21)
• InChIKey: YUIQKCFSGVZLSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6122742
• LogD (pH = 7.4): 0.61227435
• Log P: 0.6122744
• 摩尔折射率: 100.0867 cm^3
• 极化性: 39.538555 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.48
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5