2-[1-(1-methylpiperidin-4-yl)-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 494062
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(C(CN(CC1)Cc1ccc(CC(C)C)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H39N3O/c1-19(2)16-20-4-6-21(7-5-20)17-25-13-14-26(23(18-25)10-15-27)22-8-11-24(3)12-9-22/h4-7,19,22-23,27H,8-18H2,1-3H3
• InChIKey: KIGNOTOFDGJEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-(4-isobutylbenzyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7745185
• LogD (pH = 7.4): 0.42639324
• Log P: 2.9077709
• 摩尔折射率: 115.7216 cm^3
• 极化性: 45.33835 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -1.53
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6