N-(4-cyanophenyl)-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]butanamide

• ChemBase编号: 686401
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)CCCC(=O)Nc1ccc(C#N)cc1)O
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)CCCN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H26N4O2/c1-17-4-9-20(24-16-17)22(28)10-13-26(14-11-22)12-2-3-21(27)25-19-7-5-18(15-23)6-8-19/h4-9,16,28H,2-3,10-14H2,1H3,(H,25,27)
• InChIKey: GDEDKSHUGMZWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanophenyl)-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]butanamide
• IUPAC传统名: N-(4-cyanophenyl)-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]butanamide
• 别名: N-(4-cyanophenyl)-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.2789755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7926896
• LogD (pH = 7.4): 0.95732236
• Log P: 2.1321256
• 摩尔折射率: 110.2648 cm^3
• 极化性: 41.80098 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.46
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 6