5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{3-[(pyridin-3-yl)amino]propyl}piperidin-2-one

• ChemBase编号: 528536
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCCNc1cnccc1
• Canonical SMILES: O=C1CCC(CN1CCCNc1cccnc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c1-22(13-17-5-6-19-20(12-17)28-16-27-19)8-7-21(26)25(15-22)11-3-10-24-18-4-2-9-23-14-18/h2,4-6,9,12,14,24H,3,7-8,10-11,13,15-16H2,1H3
• InChIKey: AZGVMUSISDUKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{3-[(pyridin-3-yl)amino]propyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[3-(pyridin-3-ylamino)propyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8408262
• LogD (pH = 7.4): 2.1436133
• Log P: 2.1500015
• 摩尔折射率: 108.0795 cm^3
• 极化性: 41.523266 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.06
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7