methyl 5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 859909
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H27NO4/c1-29-22(27)9-3-8-21(26)25-14-4-6-18(15-25)24(28)20-13-12-17-11-10-16-5-2-7-19(20)23(16)17/h2,5,7,12-13,18H,3-4,6,8-11,14-15H2,1H3
• InChIKey: MHOPSYWSRYRCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 16.310724
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3682399
• LogD (pH = 7.4): 3.36824
• Log P: 3.36824
• 摩尔折射率: 111.2981 cm^3
• 极化性: 44.025444 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.44
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6