ethyl 4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 336718
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C25H32N2O4/c1-3-31-25(29)26-13-10-22(11-14-26)27-12-4-5-21(17-27)24(28)20-7-6-19-16-23(30-2)9-8-18(19)15-20/h6-9,15-16,21-22H,3-5,10-14,17H2,1-2H3
• InChIKey: OPGNGCLNQNMVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(6-methoxy-2-naphthoyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.421862
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32408908
• LogD (pH = 7.4): 2.067204
• Log P: 3.2350316
• 摩尔折射率: 121.041 cm^3
• 极化性: 48.155376 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.78
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3