4-[(dimethylamino)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-ol

• ChemBase编号: 365733
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(Cc2ccc(c3ccccc3)cc2)CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H28N2O/c1-22(2)17-21(24)12-14-23(15-13-21)16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,24H,12-17H2,1-2H3
• InChIKey: MMXQCRKTLLMWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[(4-phenylphenyl)methyl]piperidin-4-ol
• 别名: 1-(biphenyl-4-ylmethyl)-4-[(dimethylamino)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.331301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3390393
• LogD (pH = 7.4): -0.2925729
• Log P: 2.8223407
• 摩尔折射率: 101.3699 cm^3
• 极化性: 40.915447 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: 2.8
• LOG S: -2.95
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5