3-(1-benzoylpiperidin-3-yl)-1-[3-(difluoromethoxy)phenyl]urea

• ChemBase编号: 506768
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: N1(C(=O)c2ccccc2)CC(NC(=O)Nc2cc(OC(F)F)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)F)NC1CCCN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H21F2N3O3/c21-19(22)28-17-10-4-8-15(12-17)23-20(27)24-16-9-5-11-25(13-16)18(26)14-6-2-1-3-7-14/h1-4,6-8,10,12,16,19H,5,9,11,13H2,(H2,23,24,27)
• InChIKey: VHYTYDSPCTXLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzoylpiperidin-3-yl)-1-[3-(difluoromethoxy)phenyl]urea
• IUPAC传统名: 3-(1-benzoylpiperidin-3-yl)-1-[3-(difluoromethoxy)phenyl]urea
• 别名: N-(1-benzoylpiperidin-3-yl)-N'-[3-(difluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.099303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4354513
• LogD (pH = 7.4): 3.4354508
• Log P: 3.4354515
• 摩尔折射率: 101.1385 cm^3
• 极化性: 37.430313 Å^3
• 极化表面积: 70.67 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: 2.26
• LOG S: -3.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5