3-[(dimethylamino)methyl]-1-{[3-(2-methylpropoxy)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 654902
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN1CCCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C19H32N2O2/c1-16(2)13-23-18-8-5-7-17(11-18)12-21-10-6-9-19(22,15-21)14-20(3)4/h5,7-8,11,16,22H,6,9-10,12-15H2,1-4H3
• InChIKey: WIEVBCSCBFUNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[3-(2-methylpropoxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[3-(2-methylpropoxy)phenyl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(3-isobutoxybenzyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0939255
• LogD (pH = 7.4): 0.5085048
• Log P: 2.7191503
• 摩尔折射率: 96.2203 cm^3
• 极化性: 37.89921 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7