2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide

• ChemBase编号: 595449
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-18(2)10-14-26-15-13-24-22(28)20(26)16-21(27)25-17-23(11-6-7-12-23)19-8-4-3-5-9-19/h3-5,8-10,20H,6-7,11-17H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: CQFJFYVYWNBWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[(1-phenylcyclopentyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.3973875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7185009
• LogD (pH = 7.4): 2.7430153
• Log P: 2.7998126
• 摩尔折射率: 112.8261 cm^3
• 极化性: 43.882004 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.59
• LOG S: -2.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7