2-methyl-4-{3-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 775056
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(N1CCN(c2cc(ccc2)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-18-6-4-9-21(16-18)24-12-14-25(15-13-24)22(26)20-8-5-7-19(17-20)10-11-23(2,3)27/h4-9,16-17,27H,10-15H2,1-3H3
• InChIKey: OREHBMAKCNFVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(3-methylphenyl)-1-piperazinyl]carbonyl}phenyl)-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): 4.180608
• LogD (pH = 7.4): 4.185864
• Log P: 4.185931
• 摩尔折射率: 111.7485 cm^3
• 极化性: 42.052013 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5