2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 822929
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1ccc(cc1)OCC
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)OCC
• InChI: InChI=1S/C19H29N3O3S/c1-3-25-16-7-5-15(6-8-16)14-22-11-10-21-19(24)17(22)13-18(23)20-9-4-12-26-2/h5-8,17H,3-4,9-14H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: RKVLMNICOQSQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.884815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4038573
• LogD (pH = 7.4): 1.1618392
• Log P: 1.1888932
• 摩尔折射率: 105.7325 cm^3
• 极化性: 41.22067 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -2.08
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7