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

• ChemBase编号: 565355
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC1CCOCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-18-5-3-2-4-16(18)14-23-9-8-21-20(25)17(23)12-19(24)22-13-15-6-10-27-11-7-15/h2-5,15,17H,6-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: WJIZRQYWTUMBPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.100091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40652096
• LogD (pH = 7.4): 0.22694331
• Log P: 0.24563576
• 摩尔折射率: 102.4401 cm^3
• 极化性: 39.979782 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -0.53
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6