1-{[4-(methylsulfanyl)phenyl]methyl}-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 828111
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: C(=O)(C1CN(Cc2ccc(SC)cc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C23H26N4OS/c1-29-21-10-4-17(5-11-21)15-27-14-2-3-19(16-27)23(28)25-20-8-6-18(7-9-20)22-12-13-24-26-22/h4-13,19H,2-3,14-16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: BJXUSHOXYPQHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(methylsulfanyl)phenyl]methyl}-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[4-(methylsulfanyl)phenyl]methyl}-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[4-(methylthio)benzyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1714059
• LogD (pH = 7.4): 2.9158912
• Log P: 4.07759
• 摩尔折射率: 122.5659 cm^3
• 极化性: 47.476532 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.72
• LOG S: -5.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5