1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 431711
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1cc(ccc1C)NC1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H26N4O2S/c1-12-7-8-16(10-13(12)2)19-17-6-5-9-22(11-17)25(23,24)18-14(3)20-21-15(18)4/h7-8,10,17,19H,5-6,9,11H2,1-4H3,(H,20,21)
• InChIKey: JRTKMTINRLOFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.983221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3280492
• LogD (pH = 7.4): 2.4270835
• Log P: 2.4286506
• 摩尔折射率: 103.0143 cm^3
• 极化性: 38.69764 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.95
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3