2-methyl-4-(4-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 515766
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N(C1CCN(CC1)C)(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H32N2O/c1-19(2,22)12-9-16-5-7-17(8-6-16)15-21(4)18-10-13-20(3)14-11-18/h5-8,18,22H,9-15H2,1-4H3
• InChIKey: KTIBQAJDRZLLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(1-methyl-4-piperidinyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4933982
• LogD (pH = 7.4): -0.13717313
• Log P: 2.6044805
• 摩尔折射率: 95.2807 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.92
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6