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

• ChemBase编号: 459405
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CN1CCCCC1=O)CC1CCCO1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-9-7-17(8-10-18)11-13-23(15-19-5-4-14-27-19)21(25)16-22-12-3-2-6-20(22)24/h7-10,19H,2-6,11-16H2,1H3
• InChIKey: LTMCUVQBQALXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.450064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4810803
• LogD (pH = 7.4): 1.4810803
• Log P: 1.4810803
• 摩尔折射率: 103.5413 cm^3
• 极化性: 40.28996 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8