1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 720760
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-15-19(16(2)21-20-15)26(24,25)23-12-7-10-18(14-23)22(3)13-11-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3,(H,20,21)
• InChIKey: SWOBLWNIVAHVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.983881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46555427
• LogD (pH = 7.4): 1.3085879
• Log P: 2.1590877
• 摩尔折射率: 106.0358 cm^3
• 极化性: 40.994415 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -2.7
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5