N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 356240
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)CN1C(=O)CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)CN1CCCCC1=O)C1CC1
• InChI: InChI=1S/C19H26N2O3/c1-2-24-17-10-6-15(7-11-17)13-21(16-8-9-16)19(23)14-20-12-4-3-5-18(20)22/h6-7,10-11,16H,2-5,8-9,12-14H2,1H3
• InChIKey: XIKOONHQRMBHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.398064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5962026
• LogD (pH = 7.4): 1.5962026
• Log P: 1.5962026
• 摩尔折射率: 92.4914 cm^3
• 极化性: 35.904366 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7