1-(5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 434701
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: c1(cn(c(c1)CN1CC(CS(=O)(=O)C)CCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCCC(C1)CS(=O)(=O)C)C(=O)C
• InChI: InChI=1S/C15H24N2O3S/c1-12(18)14-7-15(16(2)9-14)10-17-6-4-5-13(8-17)11-21(3,19)20/h7,9,13H,4-6,8,10-11H2,1-3H3
• InChIKey: QUHGMCADJWJJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-[1-methyl-5-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5972999
• LogD (pH = 7.4): -0.12516747
• Log P: -0.11413699
• 摩尔折射率: 85.1687 cm^3
• 极化性: 33.250603 Å^3
• 极化表面积: 59.38 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: -0.41
• LOG S: -0.12
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 5