1-ethyl-6-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 355087
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: S(=O)(=O)(CC1CN(Cc2cc3n(ccc3cc2)CC)CCC1)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O2S/c1-3-20-10-8-17-7-6-15(11-18(17)20)12-19-9-4-5-16(13-19)14-23(2,21)22/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3
• InChIKey: CORAEAAQXNEKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}indole
• 别名: 1-ethyl-6-({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): -0.033463378
• LogD (pH = 7.4): 1.5212427
• Log P: 1.7839003
• 摩尔折射率: 95.9647 cm^3
• 极化性: 38.845783 Å^3
• 极化表面积: 42.31 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.34
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5