N-(3-cyano-4-methylphenyl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 576274
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-15-7-8-18(13-16(15)14-21)22-19(24)23-11-9-20(25,10-12-23)17-5-3-2-4-6-17/h2-8,13,25H,9-12H2,1H3,(H,22,24)
• InChIKey: NQWZLIIETZYWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methylphenyl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methylphenyl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• 别名: N-(3-cyano-4-methylphenyl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6605818
• LogD (pH = 7.4): 2.6605814
• Log P: 2.6605818
• 摩尔折射率: 98.3804 cm^3
• 极化性: 36.78264 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.31
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 2