1-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 639431
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: C(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C23H27NO3/c1-17(25)21-10-3-4-11-22(21)23(26)24-14-6-8-19(16-24)13-12-18-7-5-9-20(15-18)27-2/h3-5,7,9-11,15,19H,6,8,12-14,16H2,1-2H3
• InChIKey: OKHGCHXWMDYIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[2-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.4799
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9094946
• LogD (pH = 7.4): 3.9094946
• Log P: 3.9094946
• 摩尔折射率: 107.7064 cm^3
• 极化性: 41.09433 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.9
• LOG S: -4.73
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5