3-(methanesulfonylmethyl)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidine

• ChemBase编号: 745932
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(c(cc2C)OC)C)CCC1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C17H27NO3S/c1-13-9-17(21-3)14(2)8-16(13)11-18-7-5-6-15(10-18)12-22(4,19)20/h8-9,15H,5-7,10-12H2,1-4H3
• InChIKey: IMFLOPADXLCSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidine
• 别名: 1-(4-methoxy-2,5-dimethylbenzyl)-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): 0.15161826
• LogD (pH = 7.4): 1.7088829
• Log P: 1.9738257
• 摩尔折射率: 91.7785 cm^3
• 极化性: 36.0741 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: 1.98
• LOG S: -2.26
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5