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

• ChemBase编号: 396943
• 分子式: C20H29ClN2O4S
• 平均质量: 428.97326
• 单一同位素质量: 428.1536561
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C20H29ClN2O4S/c1-28(25,26)23-12-10-17(11-13-23)27-19-9-8-15(14-18(19)21)20(24)22-16-6-4-2-3-5-7-16/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,22,24)
• InChIKey: FKEAKKWTAXGGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4865139
• LogD (pH = 7.4): 2.486514
• Log P: 2.486514
• 摩尔折射率: 110.2396 cm^3
• 极化性: 43.580334 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.96
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4