(3S)-3-benzyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one

• ChemBase编号: 512199
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H24N4O/c1-22(2)18-9-8-16(13-21-18)14-23-11-10-20-19(24)17(23)12-15-6-4-3-5-7-15/h3-9,13,17H,10-12,14H2,1-2H3,(H,20,24)/t17-/m0/s1
• InChIKey: KKWJBQASBWEZSE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-benzyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one
• IUPAC传统名: (3S)-3-benzyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one
• 别名: (3S)-3-benzyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.927752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1987355
• LogD (pH = 7.4): 2.2896225
• Log P: 2.347754
• 摩尔折射率: 97.1333 cm^3
• 极化性: 36.902737 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5