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

• ChemBase编号: 724622
• 分子式: C24H27N3OS
• 平均质量: 405.55568
• 单一同位素质量: 405.1874835
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C24H27N3OS/c1-26-15-21(23(25-26)18-7-4-3-5-8-18)17-27-14-6-9-20(16-27)24(28)19-10-12-22(29-2)13-11-19/h3-5,7-8,10-13,15,20H,6,9,14,16-17H2,1-2H3
• InChIKey: BIELJOYHLWUQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.495487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2384427
• LogD (pH = 7.4): 4.0079746
• Log P: 4.9870524
• 摩尔折射率: 133.0722 cm^3
• 极化性: 48.12394 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 4.71
• LOG S: -4.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5