1-{4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 507729
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCC(c3cc(ncn3)O)CC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C20H22N4O3/c25-18-12-17(21-13-22-18)14-7-10-23(11-8-14)20(27)15-3-5-16(6-4-15)24-9-1-2-19(24)26/h3-6,12-14H,1-2,7-11H2,(H,21,22,25)
• InChIKey: RSNSPEBTRNDKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3684689
• LogD (pH = 7.4): 1.3684516
• Log P: 1.3684719
• 摩尔折射率: 101.1504 cm^3
• 极化性: 37.90993 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.43
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3