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

• ChemBase编号: 535810
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-3-29-19-6-4-17(5-7-19)16-25-11-10-23-22(27)20(25)14-21(26)24(2)15-18-8-12-28-13-9-18/h4-7,18,20H,3,8-16H2,1-2H3,(H,23,27)
• InChIKey: WIZMDCQMBSVJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.028812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.008895882
• LogD (pH = 7.4): 0.7966573
• Log P: 0.8261198
• 摩尔折射率: 112.0854 cm^3
• 极化性: 43.654663 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: -0.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6