3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 399311
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C1CCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H34N4O2/c31-25(29-15-13-28(14-16-29)23-7-3-4-8-23)18-24-26(32)27-11-12-30(24)19-20-9-10-21-5-1-2-6-22(21)17-20/h1-2,5-6,9-10,17,23-24H,3-4,7-8,11-16,18-19H2,(H,27,32)
• InChIKey: MGSRIGOSJQOCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-4-(2-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.226726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3279657
• LogD (pH = 7.4): 1.5813798
• Log P: 2.3964944
• 摩尔折射率: 126.4936 cm^3
• 极化性: 50.598255 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -1.88
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5