2-methyl-4-{3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 472955
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-16-23-10-8-20(17)24-11-13-25(14-12-24)21(26)19-6-4-5-18(15-19)7-9-22(2,3)27/h4-6,8,10,15-16,27H,7,9,11-14H2,1-3H3
• InChIKey: LFWUOQLQCJZRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(3-methyl-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): 1.9838145
• LogD (pH = 7.4): 2.0454242
• Log P: 2.9682589
• 摩尔折射率: 109.5916 cm^3
• 极化性: 41.14156 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: 1.47
• LOG S: -3.13
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5