3-[(dimethylamino)methyl]-1-[(2-phenylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 584105
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(Cc2c(c3ccccc3)cccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccccc1c1ccccc1)C
• InChI: InChI=1S/C21H28N2O/c1-22(2)16-21(24)13-8-14-23(17-21)15-19-11-6-7-12-20(19)18-9-4-3-5-10-18/h3-7,9-12,24H,8,13-17H2,1-2H3
• InChIKey: LLUFWWCCYODJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(2-phenylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(2-phenylphenyl)methyl]piperidin-3-ol
• 别名: 1-(2-biphenylylmethyl)-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.042146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2323854
• LogD (pH = 7.4): 0.4217736
• Log P: 3.2797437
• 摩尔折射率: 101.1491 cm^3
• 极化性: 40.916542 Å^3
• 极化表面积: 26.71 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: 3.21
• LOG S: -3.3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5