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

• ChemBase编号: 460760
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-22(16-6-10-27-11-7-16)19(24)13-18-20(25)21-8-9-23(18)14-15-4-3-5-17(12-15)26-2/h3-5,12,16,18H,6-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: JUEDMNLRLFUTRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7442691
• LogD (pH = 7.4): -0.016098289
• Log P: 0.008711081
• 摩尔折射率: 102.5188 cm^3
• 极化性: 39.979576 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.84
• LOG S: -0.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5