N-{1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 537312
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CC(c2c(C)cccc2)c2ccccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H28N2O3S/c1-17-8-6-7-11-20(17)21(18-9-4-3-5-10-18)16-22(25)24-14-12-19(13-15-24)23-28(2,26)27/h3-11,19,21,23H,12-16H2,1-2H3
• InChIKey: HXVNHEODFVRPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1552794
• LogD (pH = 7.4): 2.155251
• Log P: 2.1552799
• 摩尔折射率: 111.6936 cm^3
• 极化性: 44.04561 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.01
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5