3-(4-methoxy-2-methylbenzoyl)-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine

• ChemBase编号: 844266
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C24H25NO4/c1-15-11-20(28-3)7-8-21(15)23(26)18-5-4-10-25(14-18)24(27)17-6-9-22-19(13-17)12-16(2)29-22/h6-9,11-13,18H,4-5,10,14H2,1-3H3
• InChIKey: QYXPDXICGGEYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine
• 别名: (4-methoxy-2-methylphenyl){1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.67542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.96893
• LogD (pH = 7.4): 3.9689302
• Log P: 3.9689302
• 摩尔折射率: 112.47 cm^3
• 极化性: 43.54973 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.31
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3