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

• ChemBase编号: 768288
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H25NO3/c1-16-4-2-3-5-20(16)25-19-10-12-22(13-11-19)21(24)14-17-6-8-18(15-23)9-7-17/h2-9,19,23H,10-15H2,1H3
• InChIKey: ZBYOVSOOCHMPDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6496863
• LogD (pH = 7.4): 2.6496863
• Log P: 2.6496866
• 摩尔折射率: 98.8225 cm^3
• 极化性: 38.189075 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: 2.91
• LOG S: -4.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5