2-(4-{[3-(benzyloxy)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 539264
• 分子式: C28H41N3O2
• 平均质量: 451.64404
• 单一同位素质量: 451.31987757
• SMILES: N1(C(CN(Cc2cc(OCc3ccccc3)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H41N3O2/c1-23(2)30-14-11-26(12-15-30)31-17-16-29(21-27(31)13-18-32)20-25-9-6-10-28(19-25)33-22-24-7-4-3-5-8-24/h3-10,19,23,26-27,32H,11-18,20-22H2,1-2H3
• InChIKey: PYGFGADFQSVKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.113367
• LogD (pH = 7.4): 0.864617
• Log P: 3.558378
• 摩尔折射率: 137.173 cm^3
• 极化性: 53.84057 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -2.0
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8