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

• ChemBase编号: 427265
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-24(10-6-17-7-12-29-13-8-17)21(26)15-20-22(27)23-9-11-25(20)16-18-4-3-5-19(14-18)28-2/h3-5,14,17,20H,6-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: DFXFAIAISASWQM-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-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.116599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.035552613
• LogD (pH = 7.4): 0.80774814
• Log P: 0.8359268
• 摩尔折射率: 112.0148 cm^3
• 极化性: 43.65485 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -0.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7