4-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 829220
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-17-15-21(16-18(2)24-17)25-11-13-26(14-12-25)22(27)20-7-5-19(6-8-20)9-10-23(3,4)28/h5-8,15-16,28H,9-14H2,1-4H3
• InChIKey: DHZMECATKXMIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-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): 0.8061741
• LogD (pH = 7.4): 1.1055049
• Log P: 2.7175777
• 摩尔折射率: 113.7334 cm^3
• 极化性: 42.907063 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: 1.93
• LOG S: -3.63
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5