N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase编号: 720207
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C22H24FN3O2/c23-19-14-17(15-24)6-8-20(19)25-22(28)26-12-10-18(11-13-26)21(27)9-7-16-4-2-1-3-5-16/h1-6,8,14,18,21,27H,7,9-13H2,(H,25,28)
• InChIKey: IDFHQFAAZSLKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• 别名: N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.32805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6196907
• LogD (pH = 7.4): 3.6196425
• Log P: 3.6196914
• 摩尔折射率: 107.5102 cm^3
• 极化性: 40.13736 Å^3
• 极化表面积: 76.36 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.64
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5