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

• ChemBase编号: 842900
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,23)9-8-14-4-6-15(7-5-14)17(22)20-11-10-19(3)16(12-20)13-21/h4-7,16,21,23H,8-13H2,1-3H3
• InChIKey: ROQWJNXHTKLKEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10645564
• LogD (pH = 7.4): 1.0659999
• Log P: 1.1510546
• 摩尔折射率: 92.1713 cm^3
• 极化性: 35.376305 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5