3-butyl-4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-methylpiperazin-2-one

• ChemBase编号: 481627
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)SCCO
• InChI: InChI=1S/C18H26N2O3S/c1-3-4-5-16-18(23)19(2)10-11-20(16)17(22)14-6-8-15(9-7-14)24-13-12-21/h6-9,16,21H,3-5,10-13H2,1-2H3
• InChIKey: WHVGCQVTALMFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{4-[(2-hydroxyethyl)thio]benzoyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.4826565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8769597
• LogD (pH = 7.4): 1.8769598
• Log P: 1.8769598
• 摩尔折射率: 98.1353 cm^3
• 极化性: 37.569317 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7