3-cyclopentaneamido-N-(1-methanesulfonylpiperidin-4-yl)benzamide

• ChemBase编号: 636073
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(NC(=O)C3CCCC3)ccc2)CC1)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O4S/c1-27(25,26)22-11-9-16(10-12-22)20-19(24)15-7-4-8-17(13-15)21-18(23)14-5-2-3-6-14/h4,7-8,13-14,16H,2-3,5-6,9-12H2,1H3,(H,20,24)(H,21,23)
• InChIKey: BCTZDWJXWRXWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-(1-methanesulfonylpiperidin-4-yl)benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-[1-(methylsulfonyl)piperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.641258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7029452
• LogD (pH = 7.4): 0.7029451
• Log P: 0.70294535
• 摩尔折射率: 104.8206 cm^3
• 极化性: 40.359768 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.84
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4