N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 428851
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)C/C=C/c1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C21H28N2O3/c24-20-12-4-5-13-23(20)17-21(25)22(16-19-11-7-15-26-19)14-6-10-18-8-2-1-3-9-18/h1-3,6,8-10,19H,4-5,7,11-17H2/b10-6+
• InChIKey: MNBNPGPOPBWGFW-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: 2-(2-oxopiperidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.41193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.960006
• LogD (pH = 7.4): 1.9600061
• Log P: 1.9600061
• 摩尔折射率: 102.6417 cm^3
• 极化性: 39.43463 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: 1.84
• LOG S: -3.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7