2-methyl-4-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 412907
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(c2cnccc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)c1cccnc1)(O)C
• InChI: InChI=1S/C21H29N3O/c1-21(2,25)10-9-18-5-7-19(8-6-18)17-23-12-14-24(15-13-23)20-4-3-11-22-16-20/h3-8,11,16,25H,9-10,12-15,17H2,1-2H3
• InChIKey: VPMMPXSORNVIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(3-pyridinyl)-1-piperazinyl]methyl}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): 0.64590836
• LogD (pH = 7.4): 2.516609
• Log P: 3.0982418
• 摩尔折射率: 104.2213 cm^3
• 极化性: 39.937794 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.89
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6