5-(3,3-diphenylpiperidine-1-carbonyl)pyridine-2,4-diol

• ChemBase编号: 823397
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c26-20-14-21(27)24-15-19(20)22(28)25-13-7-12-23(16-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14-15H,7,12-13,16H2,(H2,24,26,27)
• InChIKey: ZXCVVOHPUCJFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidine-1-carbonyl)pyridine-2,4-diol
• IUPAC传统名: 5-(3,3-diphenylpiperidine-1-carbonyl)pyridine-2,4-diol
• 别名: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyridine-2,4-diol

理论计算性质

JChem

• Acid pKa: 8.804686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5516267
• LogD (pH = 7.4): 4.53544
• Log P: 4.5518403
• 摩尔折射率: 118.7443 cm^3
• 极化性: 41.138126 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -5.57
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3