methyl 3-methoxy-5-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 469814
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)c1cc(C(=O)OC)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C21H28N2O5/c1-27-18-13-15(12-16(14-18)21(26)28-2)20(25)23-10-4-3-6-17(23)8-11-22-9-5-7-19(22)24/h12-14,17H,3-11H2,1-2H3
• InChIKey: OWOZIHCQCZXRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methoxy-5-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-methoxy-5-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-methoxy-5-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5596786
• LogD (pH = 7.4): 1.5596787
• Log P: 1.5596787
• 摩尔折射率: 105.2815 cm^3
• 极化性: 40.151352 Å^3
• 极化表面积: 76.15 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: 1.86
• LOG S: -3.62
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7