2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide

• ChemBase编号: 791494
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NC1CCOCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-16-4-2-3-14(11-16)13-22-8-7-20-19(24)17(22)12-18(23)21-15-5-9-26-10-6-15/h2-4,11,15,17H,5-10,12-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: WDFKXGKLDNILBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.04467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9236645
• LogD (pH = 7.4): -0.23692305
• Log P: -0.21496499
• 摩尔折射率: 97.6221 cm^3
• 极化性: 38.143105 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6