3-[2-(propylsulfanyl)phenyl]-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 459135
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2c(SCCC)cccc2)CCC1
• Canonical SMILES: CCCSc1ccccc1NC(=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H25N5OS/c1-2-12-26-17-8-4-3-7-16(17)23-19(25)22-15-6-5-11-24(14-15)18-13-20-9-10-21-18/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H2,22,23,25)
• InChIKey: NCWICZHKRJIOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(propylsulfanyl)phenyl]-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 3-[2-(propylsulfanyl)phenyl]-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-[2-(propylthio)phenyl]-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.55861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0391881
• LogD (pH = 7.4): 3.039294
• Log P: 3.0392983
• 摩尔折射率: 108.3036 cm^3
• 极化性: 40.493637 Å^3
• 极化表面积: 70.15 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: 3.01
• LOG S: -4.48
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6