N-{[1-(4-ethenylbenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 430179
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H26N2O2/c1-2-19-12-14-22(15-13-19)26(30)28-16-6-7-20(18-28)17-27-25(29)24-11-5-9-21-8-3-4-10-23(21)24/h2-5,8-15,20H,1,6-7,16-18H2,(H,27,29)
• InChIKey: JNMFSBPLNTYLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-ethenylbenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(4-ethenylbenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(4-vinylbenzoyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.383773
• LogD (pH = 7.4): 4.3837733
• Log P: 4.3837733
• 摩尔折射率: 121.2816 cm^3
• 极化性: 46.978863 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5