2-(2-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 505897
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)Cc1c(O)cccc1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C20H23NO3/c1-15-5-4-7-18(13-15)24-17-9-11-21(12-10-17)20(23)14-16-6-2-3-8-19(16)22/h2-8,13,17,22H,9-12,14H2,1H3
• InChIKey: ZAZUCFPRPZCBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 2-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1134002
• LogD (pH = 7.4): 3.107896
• Log P: 3.1134708
• 摩尔折射率: 93.9875 cm^3
• 极化性: 36.336056 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4