3-(1-cyclopropanecarbonylpiperidin-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 759216
• 分子式: C17H20F3N3O2S
• 平均质量: 387.4198096
• 单一同位素质量: 387.12283256
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)Nc2ccc(SC(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)SC(F)(F)F)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C17H20F3N3O2S/c18-17(19,20)26-14-7-5-12(6-8-14)21-16(25)22-13-2-1-9-23(10-13)15(24)11-3-4-11/h5-8,11,13H,1-4,9-10H2,(H2,21,22,25)
• InChIKey: SIZKLQWMNLQGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopropanecarbonylpiperidin-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-(1-cyclopropanecarbonylpiperidin-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.175303
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5607123
• LogD (pH = 7.4): 3.5607119
• Log P: 3.5607126
• 摩尔折射率: 94.3806 cm^3
• 极化性: 35.072628 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.39
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5