5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-2-one

• ChemBase编号: 650591
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC(N1CCOCC1)(C)C
• Canonical SMILES: O=C1CCC(CN1CC(N1CCOCC1)(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H32N2O4/c1-21(2,24-8-10-26-11-9-24)14-23-15-22(3,7-6-20(23)25)13-17-4-5-18-19(12-17)28-16-27-18/h4-5,12H,6-11,13-16H2,1-3H3
• InChIKey: IANLOHSNLBJIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.27176
• LogD (pH = 7.4): 2.4452212
• Log P: 2.530511
• 摩尔折射率: 107.2388 cm^3
• 极化性: 42.388355 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.06
• LOG S: -4.39
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5