1-({1-[6-(4-hydroxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 844697
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H25N3O3/c26-19-6-3-17(4-7-19)20-8-5-18(14-23-20)22(28)24-12-9-16(10-13-24)15-25-11-1-2-21(25)27/h3-8,14,16,26H,1-2,9-13,15H2
• InChIKey: TTWRAFYMQDKMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(4-hydroxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(4-hydroxyphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(4-hydroxyphenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.528444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7226157
• LogD (pH = 7.4): 1.7211593
• Log P: 1.7243804
• 摩尔折射率: 106.9536 cm^3
• 极化性: 41.978577 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: 0.44
• LOG S: -1.76
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4