1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 644438
• 分子式: C15H21F2NO3S
• 平均质量: 333.3939464
• 单一同位素质量: 333.12102098
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCC(C1)CS(=O)(=O)C)F)F
• InChI: InChI=1S/C15H21F2NO3S/c1-21-14-6-5-13(16)15(17)12(14)9-18-7-3-4-11(8-18)10-22(2,19)20/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: JKONKRLBDNXMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(methanesulfonylmethyl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92980295
• LogD (pH = 7.4): 1.2269131
• Log P: 1.2323868
• 摩尔折射率: 82.1289 cm^3
• 极化性: 31.980755 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.65
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5