3-[2-(ethylsulfanyl)ethyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 749282
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(NC(=O)NCCSCC)ccc1
• Canonical SMILES: CCSCCNC(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C18H27N3O2S/c1-3-24-12-9-19-18(23)20-16-6-4-5-15(13-16)17(22)21-10-7-14(2)8-11-21/h4-6,13-14H,3,7-12H2,1-2H3,(H2,19,20,23)
• InChIKey: TYQMBKWHJUKVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethylsulfanyl)ethyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(ethylsulfanyl)ethyl]-1-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• 别名: N-[2-(ethylthio)ethyl]-N'-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}urea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 61.44 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.212179
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5818634
• LogD (pH = 7.4): 2.581863
• Log P: 2.5818634
• 摩尔折射率: 101.9805 cm^3
• 极化性: 38.08279 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6