3-(3-methylthiophene-2-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase编号: 339349
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(C(=O)C2CN(Cc3n[nH]c(c3)C(C)C)CCC2)c(ccs1)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCC(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C18H25N3OS/c1-12(2)16-9-15(19-20-16)11-21-7-4-5-14(10-21)17(22)18-13(3)6-8-23-18/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3,(H,19,20)
• InChIKey: PLAQKQHDPRQZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophene-2-carbonyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC传统名: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 14.167515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7910597
• LogD (pH = 7.4): 3.7495077
• Log P: 3.7969148
• 摩尔折射率: 95.8873 cm^3
• 极化性: 36.337822 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4