2-methyl-4-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 357535
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-21(2,26)10-7-17-3-5-18(6-4-17)20(25)24-15-13-23(14-16-24)19-8-11-22-12-9-19/h3-6,8-9,11-12,26H,7,10,13-16H2,1-2H3
• InChIKey: HFONMNICWYKQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4719065
• LogD (pH = 7.4): 1.6202161
• Log P: 2.4548373
• 摩尔折射率: 104.5504 cm^3
• 极化性: 39.376205 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.01
• LOG S: -2.64
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5