4-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 865126
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(CC(N(C)C)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H32N2O/c1-19(2,22)12-11-16-7-9-17(10-8-16)14-21-13-5-6-18(15-21)20(3)4/h7-10,18,22H,5-6,11-15H2,1-4H3
• InChIKey: ZLWQYVZQOTXHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[3-(dimethylamino)-1-piperidinyl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.76724577
• LogD (pH = 7.4): 0.72271764
• Log P: 3.0618834
• 摩尔折射率: 95.0599 cm^3
• 极化性: 37.171497 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.385125
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.38
• LOG S: -2.44
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3