4-{3-[4-(1-methoxypropan-2-yl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 354593
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: C(=O)(N1CCC(CC1)C(COC)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCC(C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H33NO3/c1-16(15-25-4)18-9-12-22(13-10-18)20(23)19-7-5-6-17(14-19)8-11-21(2,3)24/h5-7,14,16,18,24H,8-13,15H2,1-4H3
• InChIKey: FJLAZVJDGHMEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(1-methoxypropan-2-yl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(1-methoxypropan-2-yl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(2-methoxy-1-methylethyl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0876443
• LogD (pH = 7.4): 3.0876446
• Log P: 3.0876446
• 摩尔折射率: 102.6018 cm^3
• 极化性: 39.44486 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7