2-phenyl-1-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 679395
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(c1c(NCC=C)cccc1)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C23H28N2O2/c1-2-14-24-21-11-7-6-10-20(21)23(27)25-15-12-19(13-16-25)22(26)17-18-8-4-3-5-9-18/h2-11,19,22,24,26H,1,12-17H2
• InChIKey: VQEKTMYAKXAIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[2-(prop-2-en-1-ylamino)benzoyl]piperidin-4-yl}ethanol
• 别名: 1-{1-[2-(allylamino)benzoyl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9762855
• LogD (pH = 7.4): 3.9768212
• Log P: 3.9768279
• 摩尔折射率: 111.8664 cm^3
• 极化性: 41.892506 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.45
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7