methyl 6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine-4-carboxylate

• ChemBase编号: 710830
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C17H24N4O3/c1-24-17(23)14-11-15(19-12-18-14)20-8-4-13(5-9-20)6-10-21-7-2-3-16(21)22/h11-13H,2-10H2,1H3
• InChIKey: JCHLIIHQQGPOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2491105
• LogD (pH = 7.4): 1.2494786
• Log P: 1.2494832
• 摩尔折射率: 91.2313 cm^3
• 极化性: 34.16018 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.2
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6