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

• ChemBase编号: 684153
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(c2ccncc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)c1ccncc1)(O)C
• InChI: InChI=1S/C21H29N3O/c1-21(2,25)10-7-18-3-5-19(6-4-18)17-23-13-15-24(16-14-23)20-8-11-22-12-9-20/h3-6,8-9,11-12,25H,7,10,13-17H2,1-2H3
• InChIKey: RDYFAXLYLPHMKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.93323 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
• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16653548
• LogD (pH = 7.4): 1.7101597
• Log P: 3.0982418
• 摩尔折射率: 104.2213 cm^3

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.95