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

• ChemBase编号: 852682
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23NO4/c1-26-20(24)11-10-19(23)22-12-4-7-18(14-22)21(25)17-9-8-15-5-2-3-6-16(15)13-17/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3
• InChIKey: HFQTZWIAZMZAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.318542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3605545
• LogD (pH = 7.4): 2.3605545
• Log P: 2.3605545
• 摩尔折射率: 98.4169 cm^3
• 极化性: 39.384045 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 3.29
• LOG S: -3.68
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5