2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 859347
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O4/c1-23(15-21(16-25)7-11-28-12-8-21)19(26)13-18-20(27)22-9-10-24(18)14-17-5-3-2-4-6-17/h2-6,18,25H,7-16H2,1H3,(H,22,27)
• InChIKey: IUDZZYUAOHXFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

Provided by Chembridge

• Log P: 1.03
• LOG S: -2.92
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 107.0464 cm^3
• 极化性: 41.76217 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.202003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4445949
• LogD (pH = 7.4): -0.3454091
• Log P: -0.2757872