N-[4-(2-fluorophenoxy)phenyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 392396
• 分子式: C25H27FN2O4
• 平均质量: 438.4912832
• 单一同位素质量: 438.19548557
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H27FN2O4/c1-30-17-22-11-10-21(31-22)16-28-14-12-18(13-15-28)25(29)27-19-6-8-20(9-7-19)32-24-5-3-2-4-23(24)26/h2-11,18H,12-17H2,1H3,(H,27,29)
• InChIKey: LUDIYAVJNKAVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3692422
• LogD (pH = 7.4): 3.1407912
• Log P: 3.9210687
• 摩尔折射率: 121.5526 cm^3
• 极化性: 46.03382 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.19
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7