2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 744633
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(SC)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C22H27N3O3S/c1-28-18-7-3-6-17(11-18)15-25-10-9-23-22(27)20(25)13-21(26)24-14-16-5-4-8-19(12-16)29-2/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: QCYBGQFLLDNQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.8874445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4065676
• LogD (pH = 7.4): 2.1505585
• Log P: 2.1765392
• 摩尔折射率: 116.5181 cm^3
• 极化性: 45.264618 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -2.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6