N-(3-hydroxyphenyl)-4-oxo-4-[4-(pyridin-4-yl)piperidin-1-yl]butanamide

• ChemBase编号: 346812
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H23N3O3/c24-18-3-1-2-17(14-18)22-19(25)4-5-20(26)23-12-8-16(9-13-23)15-6-10-21-11-7-15/h1-3,6-7,10-11,14,16,24H,4-5,8-9,12-13H2,(H,22,25)
• InChIKey: BOLPJGFRSDXACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyphenyl)-4-oxo-4-[4-(pyridin-4-yl)piperidin-1-yl]butanamide
• IUPAC传统名: N-(3-hydroxyphenyl)-4-oxo-4-[4-(pyridin-4-yl)piperidin-1-yl]butanamide
• 别名: N-(3-hydroxyphenyl)-4-oxo-4-(4-pyridin-4-ylpiperidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 9.237147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3109593
• LogD (pH = 7.4): 1.4182285
• Log P: 1.4261799
• 摩尔折射率: 100.0395 cm^3
• 极化性: 37.88157 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.84
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5