N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 552880
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCNC(=O)c1cnccc1
• Canonical SMILES: O=C1CCC(CN1CCNC(=O)c1cccnc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O4/c1-22(12-16-4-5-18-19(11-16)29-15-28-18)7-6-20(26)25(14-22)10-9-24-21(27)17-3-2-8-23-13-17/h2-5,8,11,13H,6-7,9-10,12,14-15H2,1H3,(H,24,27)
• InChIKey: DFWNIRCLKRAYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}pyridine-3-carboxamide
• 别名: N-{2-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.829717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6864785
• LogD (pH = 7.4): 1.6915152
• Log P: 1.69158
• 摩尔折射率: 106.9954 cm^3
• 极化性: 41.396187 Å^3
• 极化表面积: 80.76 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: 2.69
• LOG S: -4.39
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6