N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 825824
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(OCO3)cc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23FN2O4/c23-18-3-1-2-15(10-18)8-9-25-13-17(5-7-21(25)26)22(27)24-12-16-4-6-19-20(11-16)29-14-28-19/h1-4,6,10-11,17H,5,7-9,12-14H2,(H,24,27)
• InChIKey: MEJBAYUXHPMTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.505543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3875637
• LogD (pH = 7.4): 2.3875637
• Log P: 2.3875637
• 摩尔折射率: 104.5239 cm^3
• 极化性: 40.347588 Å^3
• 极化表面积: 67.87 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: 2.77
• LOG S: -3.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6