N-[4-(2-fluorophenoxy)phenyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 722234
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C1COCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1COCC1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H25FN2O4/c24-20-3-1-2-4-21(20)30-19-7-5-18(6-8-19)25-22(27)16-9-12-26(13-10-16)23(28)17-11-14-29-15-17/h1-8,16-17H,9-15H2,(H,25,27)
• InChIKey: WKRPXPVRBSSKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(tetrahydro-3-furanylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6998098
• LogD (pH = 7.4): 2.69981
• Log P: 2.69981
• 摩尔折射率: 111.3714 cm^3
• 极化性: 42.24507 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5