2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 444907
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(NC(=O)CC2N(Cc3cnccc3)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-19(24-21(8-9-21)17-6-2-1-3-7-17)13-18-20(27)23-11-12-25(18)15-16-5-4-10-22-14-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,23,27)(H,24,26)
• InChIKey: ZXHUJTCRIFCAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
• 别名: 2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-N-(1-phenylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.546404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3802536
• LogD (pH = 7.4): 0.86615753
• Log P: 0.87765414
• 摩尔折射率: 102.2399 cm^3
• 极化性: 39.91822 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.67
• LOG S: -2.02
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6