2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 617145
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cn1c(CN2CCCC(C2)CS(=O)(=O)C)cc2c1cccc2
• InChI: InChI=1S/C17H24N2O2S/c1-18-16(10-15-7-3-4-8-17(15)18)12-19-9-5-6-14(11-19)13-22(2,20)21/h3-4,7-8,10,14H,5-6,9,11-13H2,1-2H3
• InChIKey: DPLZUCVSOKNLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methylindole
• 别名: 1-methyl-2-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2532302
• LogD (pH = 7.4): 1.1724647
• Log P: 1.3470933
• 摩尔折射率: 91.0936 cm^3
• 极化性: 37.0023 Å^3
• 极化表面积: 42.31 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.78
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4