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

• ChemBase编号: 683859
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cc(SC)ccc3)CCC2)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H26N4OS/c1-29-22-10-2-6-18(14-22)16-26-12-4-7-19(17-26)23(28)25-20-8-3-9-21(15-20)27-13-5-11-24-27/h2-3,5-6,8-11,13-15,19H,4,7,12,16-17H2,1H3,(H,25,28)
• InChIKey: DRSUWKFLUSTKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.310177
• LogD (pH = 7.4): 3.0323112
• Log P: 4.2919984
• 摩尔折射率: 122.2265 cm^3
• 极化性: 46.789944 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.8
• LOG S: -5.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5