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

• ChemBase编号: 476187
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-22(2,26)13-12-17-8-10-19(11-9-17)21(25)24-15-14-23-20(16-24)18-6-4-3-5-7-18/h3-11,20,23,26H,12-16H2,1-2H3
• InChIKey: FXOLHVUYYQLNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(3-phenylpiperazine-1-carbonyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-(3-phenylpiperazine-1-carbonyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{4-[(3-phenyl-1-piperazinyl)carbonyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4763107
• LogD (pH = 7.4): 2.9662151
• Log P: 3.182582
• 摩尔折射率: 105.1969 cm^3
• 极化性: 40.675243 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5