(2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethyl)urea

• ChemBase编号: 546414
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(CCNC(=O)N)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CCNC(=O)N
• InChI: InChI=1S/C16H23N3O2S/c1-22-14-6-4-12(5-7-14)15(20)13-3-2-9-19(11-13)10-8-18-16(17)21/h4-7,13H,2-3,8-11H2,1H3,(H3,17,18,21)
• InChIKey: GTVBVEHRNXKRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethylurea
• 别名: N-(2-{3-[4-(methylthio)benzoyl]piperidin-1-yl}ethyl)urea

理论计算性质

JChem

• Acid pKa: 15.047253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3997486
• LogD (pH = 7.4): 1.1916455
• Log P: 1.489961
• 摩尔折射率: 90.8623 cm^3
• 极化性: 34.981705 Å^3
• 极化表面积: 75.43 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: 1.91
• LOG S: -3.17
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6