3-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 414253
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-30-22-8-9-23-19(16-22)15-20(17-31-23)25(29)27-13-11-18(12-14-27)7-10-24(28)26-21-5-3-2-4-6-21/h2-6,8-9,16,18,20H,7,10-15,17H2,1H3,(H,26,28)
• InChIKey: WJVRMTWGRVYLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-{1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3020046
• LogD (pH = 7.4): 3.3020046
• Log P: 3.3020046
• 摩尔折射率: 120.4318 cm^3
• 极化性: 46.161564 Å^3
• 极化表面积: 67.87 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: 3.46
• LOG S: -5.25
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5