2-[4-(hydroxymethyl)phenyl]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 466092
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C21H25NO4/c1-25-18-6-8-19(9-7-18)26-20-10-12-22(13-11-20)21(24)14-16-2-4-17(15-23)5-3-16/h2-9,20,23H,10-15H2,1H3
• InChIKey: ZTUKEQHSHPWMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: (4-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9785937
• LogD (pH = 7.4): 1.9785938
• Log P: 1.9785938
• 摩尔折射率: 100.2445 cm^3
• 极化性: 38.938812 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: 2.41
• LOG S: -3.85
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6