1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 546138
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H25N3OS/c1-14-16(11-20-21(14)2)13-22-10-6-7-15(12-22)19(23)17-8-4-5-9-18(17)24-3/h4-5,8-9,11,15H,6-7,10,12-13H2,1-3H3
• InChIKey: QFYWHAMAVIFWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.190104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.168083
• LogD (pH = 7.4): 2.802953
• Log P: 3.1535382
• 摩尔折射率: 113.4577 cm^3
• 极化性: 38.883316 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: 3.13
• LOG S: -3.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4