3-(6-methoxynaphthalene-2-carbonyl)-1-(2-methylfuran-3-carbonyl)piperidine

• ChemBase编号: 369387
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)c(occ1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C23H23NO4/c1-15-21(9-11-28-15)23(26)24-10-3-4-19(14-24)22(25)18-6-5-17-13-20(27-2)8-7-16(17)12-18/h5-9,11-13,19H,3-4,10,14H2,1-2H3
• InChIKey: VZDZKBHGGOOUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(2-methylfuran-3-carbonyl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(2-methylfuran-3-carbonyl)piperidine
• 别名: (6-methoxy-2-naphthyl)[1-(2-methyl-3-furoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.316536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4261076
• LogD (pH = 7.4): 3.4261076
• Log P: 3.4261076
• 摩尔折射率: 107.5513 cm^3
• 极化性: 41.779667 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: 3.95
• LOG S: -4.11
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3