N-(2H-1,3-benzodioxol-5-ylmethyl)-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 313352
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N(C(=O)C1CNC(=O)CC1)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CCC(CN1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O4/c24-19-6-4-16(10-22-19)20(25)23(12-15-2-1-7-21-9-15)11-14-3-5-17-18(8-14)27-13-26-17/h1-3,5,7-9,16H,4,6,10-13H2,(H,22,24)
• InChIKey: SQZYGMYWVLDCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.795252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6662659
• LogD (pH = 7.4): 0.7375185
• Log P: 0.73852813
• 摩尔折射率: 97.3956 cm^3
• 极化性: 37.929707 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.62
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5