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

• ChemBase编号: 568358
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-22(2,26)12-11-17-7-6-10-19(15-17)21(25)24-14-13-23-20(16-24)18-8-4-3-5-9-18/h3-10,15,20,23,26H,11-14,16H2,1-2H3
• InChIKey: JFUBOPCXGYNXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(3-phenylpiperazine-1-carbonyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[3-(3-phenylpiperazine-1-carbonyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{3-[(3-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: 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: 40.67528 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