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

• ChemBase编号: 550514
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N2CCC(c3cc(O)ccc3)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-20-6-3-4-17(12-20)16-7-10-24(11-8-16)22(28)18-13-21(27)25(14-18)15-19-5-1-2-9-23-19/h1-6,9,12,16,18,26H,7-8,10-11,13-15H2
• InChIKey: HZUBOFKKYCAECR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.45467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2012902
• LogD (pH = 7.4): 1.2150071
• Log P: 1.2190248
• 摩尔折射率: 105.5561 cm^3
• 极化性: 40.84457 Å^3
• 极化表面积: 73.74 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: 0.97
• LOG S: -0.92
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4