dimethyl(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)amine

• ChemBase编号: 735861
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1S(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C13H24N4O2S/c1-15(2)9-7-12-6-4-5-8-17(12)20(18,19)13-10-14-16(3)11-13/h10-12H,4-9H2,1-3H3
• InChIKey: GEXBQBPYURKLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl({2-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 极化性: 31.5778 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8675551
• LogD (pH = 7.4): -1.4129423
• Log P: 0.44322625
• 摩尔折射率: 91.6094 cm^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.14