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

• ChemBase编号: 630821
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccccc2)CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-22(27-18-24(11-5-6-12-24)19-8-2-1-3-9-19)16-21-23(30)26-14-15-28(21)17-20-10-4-7-13-25-20/h1-4,7-10,13,21H,5-6,11-12,14-18H2,(H,26,30)(H,27,29)
• InChIKey: CGTFERUWWBFUCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8407555
• LogD (pH = 7.4): 2.0239246
• Log P: 2.026839
• 摩尔折射率: 115.6414 cm^3
• 极化性: 45.446796 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -2.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7