methyl 4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 585315
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H25NO5/c1-27-19-8-7-15-12-17(6-5-16(15)13-19)22(26)18-4-3-11-23(14-18)20(24)9-10-21(25)28-2/h5-8,12-13,18H,3-4,9-11,14H2,1-2H3
• InChIKey: GQAMXJZLSHGBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 16.321009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2028832
• LogD (pH = 7.4): 2.2028832
• Log P: 2.2028832
• 摩尔折射率: 104.8801 cm^3
• 极化性: 41.899567 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.46
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5