1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 343116
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: C(=O)(Nc1cc2c(C(=O)OC2)cc1)NC1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)NC1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O3/c22-16-5-3-14(4-6-16)11-25-9-1-2-18(12-25)24-21(27)23-17-7-8-19-15(10-17)13-28-20(19)26/h3-8,10,18H,1-2,9,11-13H2,(H2,23,24,27)
• InChIKey: RQUURHCPQGMUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-[1-(4-fluorobenzyl)piperidin-3-yl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.699181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1214094
• LogD (pH = 7.4): 2.7108862
• Log P: 3.0071752
• 摩尔折射率: 105.1336 cm^3
• 极化性: 39.30874 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4