3-(methanesulfonylmethyl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine

• ChemBase编号: 833613
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: S(=O)(=O)(CC1CN(Cc2c(cc3c(c2)CCC3)OC)CCC1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H27NO3S/c1-22-18-10-16-7-3-6-15(16)9-17(18)12-19-8-4-5-14(11-19)13-23(2,20)21/h9-10,14H,3-8,11-13H2,1-2H3
• InChIKey: UGQPYNYHKYMYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-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): 0.57124305
• LogD (pH = 7.4): 1.8427616
• Log P: 1.9546685
• 摩尔折射率: 94.5773 cm^3
• 极化性: 37.184555 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: 2.18
• LOG S: -2.52
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5