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

• ChemBase编号: 335781
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)CC)CN1C(=O)CCCC1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CN1CCCCC1=O)C1CC1
• InChI: InChI=1S/C19H26N2O2/c1-2-15-6-8-16(9-7-15)13-21(17-10-11-17)19(23)14-20-12-4-3-5-18(20)22/h6-9,17H,2-5,10-14H2,1H3
• InChIKey: GJEQGAQPFGSYLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.398064
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.355056
• LogD (pH = 7.4): 2.355056
• Log P: 2.355056
• 摩尔折射率: 90.9218 cm^3
• 极化性: 35.145504 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6