3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-2-yl)piperazin-2-one

• ChemBase编号: 341905
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C(CC(=O)N2CCN(CC2)C2CCCC2)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C1CCCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4O2/c29-23(27-13-11-26(12-14-27)20-7-3-4-8-20)17-22-24(30)25-9-10-28(22)21-15-18-5-1-2-6-19(18)16-21/h1-2,5-6,20-22H,3-4,7-17H2,(H,25,30)
• InChIKey: YMCHIWLLTUQELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-2-yl)piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-2-yl)piperazin-2-one
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-2-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.201551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3322997
• LogD (pH = 7.4): 0.87588316
• Log P: 1.7953345
• 摩尔折射率: 117.7782 cm^3
• 极化性: 45.87514 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -1.38
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4