N-[3-(3-fluorophenyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 363303
• 分子式: C24H25FN2O2
• 平均质量: 392.4659032
• 单一同位素质量: 392.19000627
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C24H25FN2O2/c1-17-8-9-23(29-17)16-27-12-10-18(11-13-27)24(28)26-22-7-3-5-20(15-22)19-4-2-6-21(25)14-19/h2-9,14-15,18H,10-13,16H2,1H3,(H,26,28)
• InChIKey: DLLWTDLMRDSSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-[(5-methyl-2-furyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6611756
• LogD (pH = 7.4): 3.4236717
• Log P: 4.4717903
• 摩尔折射率: 114.1531 cm^3
• 极化性: 44.032066 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 4.76
• LOG S: -5.96
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5