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

• ChemBase编号: 692659
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1S(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-20(2)13-15-7-9-16(10-8-15)18-6-4-5-11-22(18)25(23,24)17-12-19-21(3)14-17/h7-10,12,14,18H,4-6,11,13H2,1-3H3
• InChIKey: SCMRTUQPZXOVSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1256187
• LogD (pH = 7.4): 0.50527346
• Log P: 2.0304918
• 摩尔折射率: 111.8802 cm^3
• 极化性: 39.29926 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4