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

• ChemBase编号: 445434
• 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@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)13-12-18-8-7-11-20(16-18)22(26)25-15-14-24(3)17-21(25)19-9-5-4-6-10-19/h4-11,16,21,27H,12-15,17H2,1-3H3/t21-/m1/s1
• InChIKey: KIQYBOPCHRXSCU-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[(2S)-4-methyl-2-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): 2.1502242
• LogD (pH = 7.4): 3.4458687
• Log P: 3.5656297
• 摩尔折射率: 110.4916 cm^3
• 极化性: 42.51972 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5