4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 599046
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(C(=O)N2CCN(c3ccc(cc3)O)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c26-19-5-3-18(4-6-19)23-8-10-24(11-9-23)21(28)17-12-20(27)25(15-17)14-16-2-1-7-22-13-16/h1-7,13,17,26H,8-12,14-15H2
• InChIKey: KNFOMMTXSJZDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-hydroxyphenyl)piperazin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.298347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5025996
• LogD (pH = 7.4): 0.60263455
• Log P: 0.6046034
• 摩尔折射率: 105.8413 cm^3
• 极化性: 40.153587 Å^3
• 极化表面积: 76.98 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.59
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4