1-{2-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 864430
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(c(c(ncn1)C)C)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C17H26N4O/c1-13-14(2)18-12-19-17(13)21-10-6-15(7-11-21)5-9-20-8-3-4-16(20)22/h12,15H,3-11H2,1-2H3
• InChIKey: BHXNZWLKWOCGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(5,6-dimethyl-4-pyrimidinyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2293562
• LogD (pH = 7.4): 1.6939589
• Log P: 1.7049475
• 摩尔折射率: 89.2107 cm^3
• 极化性: 33.212975 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4