3-(4-methoxy-3,5-dimethylbenzoyl)-1-phenylmethanesulfonylpiperidine

• ChemBase编号: 406104
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)Cc1ccccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H27NO4S/c1-16-12-20(13-17(2)22(16)27-3)21(24)19-10-7-11-23(14-19)28(25,26)15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19H,7,10-11,14-15H2,1-3H3
• InChIKey: LPYUOFTXANLMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-phenylmethanesulfonylpiperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-phenylmethanesulfonylpiperidine
• 别名: [1-(benzylsulfonyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.481499
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6411936
• LogD (pH = 7.4): 3.6411936
• Log P: 3.6411936
• 摩尔折射率: 111.1873 cm^3
• 极化性: 43.49176 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: 4.75
• LOG S: -4.71
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4