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

• ChemBase编号: 634837
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C20H23NO3/c1-15-4-2-7-19(12-15)24-18-8-10-21(11-9-18)20(23)14-16-5-3-6-17(22)13-16/h2-7,12-13,18,22H,8-11,14H2,1H3
• InChIKey: URWKJRTTXWDLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 3-{2-[4-(3-methylphenoxy)-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): 3.113421
• LogD (pH = 7.4): 3.1095338
• Log P: 3.1134708
• 摩尔折射率: 93.9875 cm^3
• 极化性: 36.33588 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