2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-1-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 562186
• 分子式: C28H32N2O2
• 平均质量: 428.56588
• 单一同位素质量: 428.24637827
• SMILES: N1(C(=O)COc2c(cc(cc2)c2ccccc2)CN(C)C)CCC(CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCC(CC1)c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C28H32N2O2/c1-29(2)20-26-19-25(23-11-7-4-8-12-23)13-14-27(26)32-21-28(31)30-17-15-24(16-18-30)22-9-5-3-6-10-22/h3-14,19,24H,15-18,20-21H2,1-2H3
• InChIKey: BGASAJQCEIYUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-1-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-1-(4-phenylpiperidin-1-yl)ethanone
• 别名: N,N-dimethyl-1-{4-[2-oxo-2-(4-phenyl-1-piperidinyl)ethoxy]-3-biphenylyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.58581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1573386
• LogD (pH = 7.4): 3.931473
• Log P: 4.793779
• 摩尔折射率: 130.6859 cm^3
• 极化性: 52.056744 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.29
• LOG S: -5.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6