N-(3-methylphenyl)-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide

• ChemBase编号: 395318
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O3S/c1-18-6-5-9-21(16-18)23-22(25)11-10-19-12-14-24(15-13-19)28(26,27)17-20-7-3-2-4-8-20/h2-9,16,19H,10-15,17H2,1H3,(H,23,25)
• InChIKey: KXMZSPPVIBPQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide
• 别名: 3-[1-(benzylsulfonyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.442769
• LogD (pH = 7.4): 3.442769
• Log P: 3.442769
• 摩尔折射率: 113.4732 cm^3
• 极化性: 44.034214 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.03
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6