2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 822061
• 分子式: C24H47N3O
• 平均质量: 393.64948
• 单一同位素质量: 393.37191314
• SMILES: N1(C(CN(C2CC(CC(C2)(C)C)(C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C24H47N3O/c1-19(2)25-10-7-20(8-11-25)27-13-12-26(17-21(27)9-14-28)22-15-23(3,4)18-24(5,6)16-22/h19-22,28H,7-18H2,1-6H3
• InChIKey: LABARQSECAEHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-(3,3,5,5-tetramethylcyclohexyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(3,3,5,5-tetramethylcyclohexyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6037474
• LogD (pH = 7.4): -1.4608265
• Log P: 3.240506
• 摩尔折射率: 120.5462 cm^3
• 极化性: 47.97771 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -2.45
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4