2-(3-hydroxyphenyl)-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 508046
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H25NO3/c1-16-6-2-3-10-20(16)25-15-18-8-5-11-22(14-18)21(24)13-17-7-4-9-19(23)12-17/h2-4,6-7,9-10,12,18,23H,5,8,11,13-15H2,1H3
• InChIKey: ORGBELNJQKFIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]ethanone
• 别名: 3-(2-{3-[(2-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6155784
• LogD (pH = 7.4): 3.6116912
• Log P: 3.6156285
• 摩尔折射率: 98.7067 cm^3
• 极化性: 38.179695 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5