1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 826733
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N3OS/c1-20-11-14(10-19-20)12-21-9-3-4-16(13-21)18(22)15-5-7-17(23-2)8-6-15/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3
• InChIKey: KQPLDOCNPIRWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.495491
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83089167
• LogD (pH = 7.4): 2.5178564
• Log P: 2.9539769
• 摩尔折射率: 108.308 cm^3
• 极化性: 37.11559 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4