4-{3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 783988
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(N2CCN(C(=O)c3cc(CCC(O)(C)C)ccc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H28N4O3/c1-21(2,27)9-7-16-5-4-6-17(15-16)19(26)24-11-13-25(14-12-24)20-22-10-8-18(23-20)28-3/h4-6,8,10,15,27H,7,9,11-14H2,1-3H3
• InChIKey: HKPXSNYMHWTESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(4-methoxy-2-pyrimidinyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8171957
• LogD (pH = 7.4): 2.8639395
• Log P: 2.8645718
• 摩尔折射率: 110.0943 cm^3
• 极化性: 41.024437 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.92
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6