3-(4-methoxy-2-methylbenzoyl)-1-phenylmethanesulfonylpiperidine

• ChemBase编号: 743384
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO4S/c1-16-13-19(26-2)10-11-20(16)21(23)18-9-6-12-22(14-18)27(24,25)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
• InChIKey: HYNJMRXRQOGNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-phenylmethanesulfonylpiperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-phenylmethanesulfonylpiperidine
• 别名: [1-(benzylsulfonyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.52966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1277723
• LogD (pH = 7.4): 3.1277723
• Log P: 3.1277723
• 摩尔折射率: 106.1461 cm^3
• 极化性: 41.72742 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.9
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4