2-methyl-4-[3-(2-methyl-4-phenylpiperazine-1-carbonyl)phenyl]butan-2-ol

• ChemBase编号: 718379
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cccc(c1)CCC(O)(C)C)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-18-17-24(21-10-5-4-6-11-21)14-15-25(18)22(26)20-9-7-8-19(16-20)12-13-23(2,3)27/h4-11,16,18,27H,12-15,17H2,1-3H3
• InChIKey: CWYWZLUMHAMQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(2-methyl-4-phenylpiperazine-1-carbonyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[3-(2-methyl-4-phenylpiperazine-1-carbonyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{3-[(2-methyl-4-phenyl-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): 4.0837965
• LogD (pH = 7.4): 4.089018
• Log P: 4.0890846
• 摩尔折射率: 111.1261 cm^3
• 极化性: 42.13043 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: 2.49
• LOG S: -4.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5