4-(3-cyanophenyl)-N-(4-methanesulfonylphenyl)piperidine-1-carboxamide

• ChemBase编号: 831864
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(c3cc(C#N)ccc3)CC2)cc1)C
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H21N3O3S/c1-27(25,26)19-7-5-18(6-8-19)22-20(24)23-11-9-16(10-12-23)17-4-2-3-15(13-17)14-21/h2-8,13,16H,9-12H2,1H3,(H,22,24)
• InChIKey: UQCHFEHOIZVEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyanophenyl)-N-(4-methanesulfonylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(3-cyanophenyl)-N-(4-methanesulfonylphenyl)piperidine-1-carboxamide
• 别名: 4-(3-cyanophenyl)-N-[4-(methylsulfonyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.570336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2923567
• LogD (pH = 7.4): 2.2923539
• Log P: 2.2923567
• 摩尔折射率: 105.9019 cm^3
• 极化性: 40.389233 Å^3
• 极化表面积: 90.27 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: 1
• Log P: 1.87
• LOG S: -3.86
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 3