3-{1-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 501076
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C26H28N2O4/c1-18-7-9-22-20(17-26(31)32-23(22)15-18)16-25(30)28-13-11-19(12-14-28)8-10-24(29)27-21-5-3-2-4-6-21/h2-7,9,15,17,19H,8,10-14,16H2,1H3,(H,27,29)
• InChIKey: XPWCUFAQNVWREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5014946
• LogD (pH = 7.4): 3.5014946
• Log P: 3.5014946
• 摩尔折射率: 124.5891 cm^3
• 极化性: 47.148643 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.88
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6