3-(4-methoxy-2-methylbenzoyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidine

• ChemBase编号: 371196
• 分子式: C16H20F3NO4S
• 平均质量: 379.3945096
• 单一同位素质量: 379.10651379
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)CC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C16H20F3NO4S/c1-11-8-13(24-2)5-6-14(11)15(21)12-4-3-7-20(9-12)25(22,23)10-16(17,18)19/h5-6,8,12H,3-4,7,9-10H2,1-2H3
• InChIKey: ARNWWIOXRCMRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidine
• 别名: (4-methoxy-2-methylphenyl){1-[(2,2,2-trifluoroethyl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 9.637001
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3583636
• LogD (pH = 7.4): 2.3558896
• Log P: 2.3583953
• 摩尔折射率: 86.9836 cm^3
• 极化性: 33.410675 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: 3.79
• LOG S: -3.31
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3