3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 344359
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(N1C(CCNC(=O)Nc2cc(SC)ccc2)CCCC1)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S2/c1-23-15-8-5-6-13(12-15)18-16(20)17-10-9-14-7-3-4-11-19(14)24(2,21)22/h5-6,8,12,14H,3-4,7,9-11H2,1-2H3,(H2,17,18,20)
• InChIKey: HPZYQJVNRIZQJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.355138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4399744
• LogD (pH = 7.4): 1.439974
• Log P: 1.4399744
• 摩尔折射率: 99.8222 cm^3
• 极化性: 38.727287 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5