N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 678026
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H24N2O4/c1-28-19-9-4-6-16(12-19)14-25-11-5-8-18(15-25)24-22(26)20-13-17-7-2-3-10-21(17)29-23(20)27/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,24,26)
• InChIKey: DUCWFVPPJXEMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-oxochromene-3-carboxamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5769136
• LogD (pH = 7.4): 2.3039596
• Log P: 2.838347
• 摩尔折射率: 110.6479 cm^3
• 极化性: 42.702797 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.26
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4