2,2-dimethyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase编号: 665093
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(SC)cc1)NC(=O)C(C)(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H30N4OS/c1-21(2,3)20(26)23-19-9-12-22-25(19)17-10-13-24(14-11-17)15-16-5-7-18(27-4)8-6-16/h5-9,12,17H,10-11,13-15H2,1-4H3,(H,23,26)
• InChIKey: HIAZSAQQKGBBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[2-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[4-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.378454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2727938
• LogD (pH = 7.4): 3.0469651
• Log P: 3.90714
• 摩尔折射率: 125.6027 cm^3
• 极化性: 43.78724 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5