4-{3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 313306
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,24)9-7-15-5-4-6-16(13-15)18(23)21-11-10-20(3)17(14-21)8-12-22/h4-6,13,17,22,24H,7-12,14H2,1-3H3
• InChIKey: AYRNSYSCQVAIAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.274316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33279875
• LogD (pH = 7.4): 1.0549653
• Log P: 1.2110144
• 摩尔折射率: 97.0367 cm^3
• 极化性: 37.216682 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.11
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6