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

• ChemBase编号: 531775
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(Cc2ccc(Oc3ccccc3)cc2)CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H28N2O2/c1-22(2)17-21(24)12-14-23(15-13-21)16-18-8-10-20(11-9-18)25-19-6-4-3-5-7-19/h3-11,24H,12-17H2,1-2H3
• InChIKey: URXBWAITNWTOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[(4-phenoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[(4-phenoxyphenyl)methyl]piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(4-phenoxybenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.331299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3864698
• LogD (pH = 7.4): -0.29446486
• Log P: 2.6754026
• 摩尔折射率: 102.4745 cm^3
• 极化性: 40.198673 Å^3
• 极化表面积: 35.94 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: 3.03
• LOG S: -3.26
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6