N-[4-(2-fluorophenoxy)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 862506
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H25FN2O3/c1-17-6-9-21(29-17)16-27-14-12-18(13-15-27)24(28)26-19-7-10-20(11-8-19)30-23-5-3-2-4-22(23)25/h2-11,18H,12-16H2,1H3,(H,26,28)
• InChIKey: JXUGOYMAFPHIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(5-methyl-2-furyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5064726
• LogD (pH = 7.4): 3.2678428
• Log P: 4.324852
• 摩尔折射率: 115.2577 cm^3
• 极化性: 43.41771 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.57
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6