1-phenyl-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 821373
• 分子式: C21H26N2O3S2
• 平均质量: 418.57274
• 单一同位素质量: 418.1384847
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CSc2ccccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C21H26N2O3S2/c24-21(16-27-20-11-5-2-6-12-20)23-13-7-10-19(15-23)14-22-28(25,26)17-18-8-3-1-4-9-18/h1-6,8-9,11-12,19,22H,7,10,13-17H2
• InChIKey: BZZLEWWMWDOUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: 1-phenyl-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: 1-phenyl-N-({1-[(phenylthio)acetyl]-3-piperidinyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.60988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.312402
• LogD (pH = 7.4): 2.3121676
• Log P: 2.3124049
• 摩尔折射率: 114.5469 cm^3
• 极化性: 45.328342 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.65
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7