2-(2-hydroxyphenoxy)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 429817
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)COc1ccccc1O
• InChI: InChI=1S/C22H27NO3/c1-17-7-2-3-9-19(17)13-12-18-8-6-14-23(15-18)22(25)16-26-21-11-5-4-10-20(21)24/h2-5,7,9-11,18,24H,6,8,12-16H2,1H3
• InChIKey: WKTOEGPFQGEWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenoxy)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethoxy)phenol

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3820877
• LogD (pH = 7.4): 4.38082
• Log P: 4.382104
• 摩尔折射率: 103.1541 cm^3
• 极化性: 39.948063 Å^3
• 极化表面积: 49.77 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: 4.06
• LOG S: -5.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6