N-(2-methoxypyridin-3-yl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide

• ChemBase编号: 656618
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1c(nccc1)OC)c1ccc(CN2CC3N(CC2)CCC3)cc1
• Canonical SMILES: COc1ncccc1NC(=O)c1ccc(cc1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H26N4O2/c1-27-21-19(5-2-10-22-21)23-20(26)17-8-6-16(7-9-17)14-24-12-13-25-11-3-4-18(25)15-24/h2,5-10,18H,3-4,11-15H2,1H3,(H,23,26)
• InChIKey: GGBMCTMPZDKWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxypyridin-3-yl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-N-(2-methoxypyridin-3-yl)benzamide
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-N-(2-methoxypyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.166238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8771352
• LogD (pH = 7.4): 0.30867943
• Log P: 2.5383253
• 摩尔折射率: 108.0153 cm^3
• 极化性: 40.885075 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5