methyl 5-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 675280
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C20H27NO5/c1-14-12-16(25-2)9-10-17(14)20(24)15-6-5-11-21(13-15)18(22)7-4-8-19(23)26-3/h9-10,12,15H,4-8,11,13H2,1-3H3
• InChIKey: VEKSJJALYQCZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[3-(4-methoxy-2-methylbenzoyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.679878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1713965
• LogD (pH = 7.4): 2.1713965
• Log P: 2.1713965
• 摩尔折射率: 98.0721 cm^3
• 极化性: 38.03149 Å^3
• 极化表面积: 72.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.01
• 极化表面积: 72.91 Å^2