N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 575216
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CN1CCCCC1=O)CC1CCCO1
• InChI: InChI=1S/C20H28N2O4/c1-25-17-9-7-16(8-10-17)13-22(14-18-5-4-12-26-18)20(24)15-21-11-3-2-6-19(21)23/h7-10,18H,2-6,11-15H2,1H3
• InChIKey: XUBBIWSESZWYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(4-methoxybenzyl)-2-(2-oxopiperidin-1-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.40598
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.192419
• LogD (pH = 7.4): 1.1924192
• Log P: 1.1924192
• 摩尔折射率: 98.7863 cm^3
• 极化性: 38.450466 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7