2-({4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 639060
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CCN(C(C1)CC)C(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-5-17-14-21(10-11-22(17)15(2)3)19(24)16-6-8-18(9-7-16)20(4)12-13-23/h6-9,15,17,23H,5,10-14H2,1-4H3
• InChIKey: XDRIPTIJAVTNDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-{[4-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenyl](methyl)amino}ethanol
• 别名: 2-[{4-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25132
• LogD (pH = 7.4): 1.5163304
• Log P: 2.24878
• 摩尔折射率: 99.811 cm^3
• 极化性: 37.812897 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.26
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6