methyl 2-hydroxy-5-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 726772
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1C(CCN2C(=O)CCC2)CCCC1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-26-20(25)17-13-15(7-8-18(17)23)14-22-10-3-2-5-16(22)9-12-21-11-4-6-19(21)24/h7-8,13,16,23H,2-6,9-12,14H2,1H3
• InChIKey: FBOYCWPNNGIJOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.715755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06469373
• LogD (pH = 7.4): 1.8334585
• Log P: 2.5440412
• 摩尔折射率: 100.4701 cm^3
• 极化性: 38.736237 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.41
• LOG S: -3.31
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7