1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 628641
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CN(Cc2cnc(N(C)C)cc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H24N4O3/c1-22(2)19-6-4-16(10-21-19)11-23-7-8-24(20(25)13-23)12-15-3-5-17-18(9-15)27-14-26-17/h3-6,9-10H,7-8,11-14H2,1-2H3
• InChIKey: GRHBAOMASRNKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1528205
• LogD (pH = 7.4): 1.6821607
• Log P: 1.694046
• 摩尔折射率: 103.2966 cm^3
• 极化性: 39.36545 Å^3
• 极化表面积: 58.14 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: 1.64
• LOG S: -3.29
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5