3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(2-phenylethyl)urea

• ChemBase编号: 681189
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)NCCc2ccccc2)cccn1
• Canonical SMILES: O=C(NCCc1ccccc1)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H27N5O2/c1-17(27)25-12-14-26(15-13-25)20-19(8-5-10-22-20)16-24-21(28)23-11-9-18-6-3-2-4-7-18/h2-8,10H,9,11-16H2,1H3,(H2,23,24,28)
• InChIKey: UOCHGKKVWHWILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(2-phenylethyl)urea
• IUPAC传统名: 3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(2-phenylethyl)urea
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-N'-(2-phenylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.897256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70038503
• LogD (pH = 7.4): 1.3569658
• Log P: 1.3799686
• 摩尔折射率: 109.8227 cm^3
• 极化性: 41.40148 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -4.28
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6