2-[1-cyclohexyl-4-({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 638750
• 分子式: C25H43N3O2
• 平均质量: 417.62782
• 单一同位素质量: 417.33552763
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)CN(CC)CC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)CN(CC)CC)OC
• InChI: InChI=1S/C25H43N3O2/c1-4-26(5-2)19-22-17-21(11-12-25(22)30-3)18-27-14-15-28(24(20-27)13-16-29)23-9-7-6-8-10-23/h11-12,17,23-24,29H,4-10,13-16,18-20H2,1-3H3
• InChIKey: VKLIRTDFXHTEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-4-({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclohexyl-4-({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)piperazin-2-yl]ethanol
• 别名: 2-(1-cyclohexyl-4-{3-[(diethylamino)methyl]-4-methoxybenzyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8238485
• LogD (pH = 7.4): 0.2409904
• Log P: 3.487999
• 摩尔折射率: 126.996 cm^3
• 极化性: 49.75285 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.921745

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -1.21
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6