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

• ChemBase编号: 538713
• 分子式: C25H43N3O
• 平均质量: 401.62842
• 单一同位素质量: 401.34061301
• SMILES: N1(C(CN(CC1)Cc1ccc(CC(C)C)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C25H43N3O/c1-20(2)17-22-5-7-23(8-6-22)18-26-14-15-28(25(19-26)11-16-29)24-9-12-27(13-10-24)21(3)4/h5-8,20-21,24-25,29H,9-19H2,1-4H3
• InChIKey: ZJXWRTFABUGCHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-methylpropyl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-[4-(4-isobutylbenzyl)-1-(1-isopropyl-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): -2.2780302
• LogD (pH = 7.4): 0.73576766
• Log P: 3.6811538
• 摩尔折射率: 124.889 cm^3
• 极化性: 49.030514 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -2.2
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6