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

• ChemBase编号: 856333
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)COc1ccccc1O
• InChI: InChI=1S/C21H25NO4/c1-16-7-2-4-10-19(16)25-14-17-8-6-12-22(13-17)21(24)15-26-20-11-5-3-9-18(20)23/h2-5,7,9-11,17,23H,6,8,12-15H2,1H3
• InChIKey: RFINWFZCOUFMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.298176
• LogD (pH = 7.4): 3.2969081
• Log P: 3.298192
• 摩尔折射率: 99.9469 cm^3
• 极化性: 38.859325 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.46
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6