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

• ChemBase编号: 655162
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCNc1cnccc1
• Canonical SMILES: O=C1CCC(CN1CCNc1cccnc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-21(12-16-4-5-18-19(11-16)27-15-26-18)7-6-20(25)24(14-21)10-9-23-17-3-2-8-22-13-17/h2-5,8,11,13,23H,6-7,9-10,12,14-15H2,1H3
• InChIKey: GGTYLNBAJNGMPY-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-[(pyridin-3-yl)amino]ethyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(pyridin-3-ylamino)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(pyridin-3-ylamino)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8141942
• LogD (pH = 7.4): 2.0846782
• Log P: 2.0900419
• 摩尔折射率: 103.2141 cm^3
• 极化性: 39.683342 Å^3
• 极化表面积: 63.69 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: 2.01
• LOG S: -4.54
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6