4-{4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 351362
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: C1(CC1)(CN(Cc1ccc(CCC(O)(C)C)cc1)C)CO
• Canonical SMILES: OCC1(CC1)CN(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H29NO2/c1-17(2,21)9-8-15-4-6-16(7-5-15)12-19(3)13-18(14-20)10-11-18/h4-7,20-21H,8-14H2,1-3H3
• InChIKey: MEKVJNNKXITNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.899418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7163118
• LogD (pH = 7.4): 0.9023516
• Log P: 2.4554813
• 摩尔折射率: 87.9444 cm^3
• 极化性: 34.39367 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.08
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8