2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 433515
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-30-20-10-8-18(9-11-20)24(12-4-5-13-24)17-26-22(28)16-21-23(29)25-14-15-27(21)19-6-2-3-7-19/h8-11,19,21H,2-7,12-17H2,1H3,(H,25,29)(H,26,28)
• InChIKey: ACUQTENNTGYTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.27201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59948844
• LogD (pH = 7.4): 2.2549062
• Log P: 2.635597
• 摩尔折射率: 116.5843 cm^3
• 极化性: 45.90793 Å^3
• 极化表面积: 70.67 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: 4.12
• LOG S: -2.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6