1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 616650
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: S(=O)(=O)(CC1CN(Cc2cc3c(OC(C3)(C)C)cc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H27NO3S/c1-18(2)10-16-9-14(6-7-17(16)22-18)11-19-8-4-5-15(12-19)13-23(3,20)21/h6-7,9,15H,4-5,8,10-13H2,1-3H3
• InChIKey: DEXBDAMTILNHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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): 0.18774632
• LogD (pH = 7.4): 1.5423335
• Log P: 1.6840231
• 摩尔折射率: 94.0627 cm^3
• 极化性: 37.261326 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4