3-(4-cyano-4-phenylpiperidin-1-yl)-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 845592
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C1(C#N)(CCN(CCC(=O)NCc2ccc(cc2)C)CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)CCC(=O)NCc1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-19-7-9-20(10-8-19)17-25-22(27)11-14-26-15-12-23(18-24,13-16-26)21-5-3-2-4-6-21/h2-10H,11-17H2,1H3,(H,25,27)
• InChIKey: UBFMJEPDJLSQEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyano-4-phenylpiperidin-1-yl)-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-(4-cyano-4-phenylpiperidin-1-yl)-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-(4-cyano-4-phenylpiperidin-1-yl)-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.910266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6401664
• LogD (pH = 7.4): 2.410337
• Log P: 3.3806713
• 摩尔折射率: 109.102 cm^3
• 极化性: 41.965305 Å^3
• 极化表面积: 56.13 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.0
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 6