4-[3-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 714620
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-4-16-13-20(11-10-19-16)17(21)15-7-5-6-14(12-15)8-9-18(2,3)22/h5-7,12,16,19,22H,4,8-11,13H2,1-3H3
• InChIKey: QOOIQVPWNCDJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(3-ethyl-1-piperazinyl)carbonyl]phenyl}-2-methyl-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): -0.1224814
• LogD (pH = 7.4): 1.6115289
• Log P: 2.337439
• 摩尔折射率: 89.8569 cm^3
• 极化性: 34.75572 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: 1.24
• LOG S: -2.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5