1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 411591
• 分子式: C26H25FN2O4
• 平均质量: 448.4861032
• 单一同位素质量: 448.17983551
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2c3OCOc3ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1OCO2)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H25FN2O4/c27-22-5-1-2-6-23(22)33-21-10-8-20(9-11-21)28-26(30)18-12-14-29(15-13-18)16-19-4-3-7-24-25(19)32-17-31-24/h1-11,18H,12-17H2,(H,28,30)
• InChIKey: WHUIEVCFABNJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(1,3-benzodioxol-4-ylmethyl)-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2225902
• LogD (pH = 7.4): 3.9865735
• Log P: 4.6882777
• 摩尔折射率: 123.484 cm^3
• 极化性: 47.254906 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.15
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6