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

• ChemBase编号: 599874
• 分子式: C21H35NO2
• 平均质量: 333.5081
• 单一同位素质量: 333.26677937
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CC1)C(COC)C
• Canonical SMILES: COCC(C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H35NO2/c1-17(16-24-4)20-10-13-22(14-11-20)15-19-7-5-18(6-8-19)9-12-21(2,3)23/h5-8,17,20,23H,9-16H2,1-4H3
• InChIKey: PCXLMBKKNYSENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44180065
• LogD (pH = 7.4): 1.9309009
• Log P: 3.731049
• 摩尔折射率: 102.2727 cm^3
• 极化性: 40.00343 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 3.12
• LOG S: -3.29
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8