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

• ChemBase编号: 353897
• 分子式: C28H41N3O
• 平均质量: 435.64464
• 单一同位素质量: 435.32496295
• SMILES: N1(C(CN(Cc2cc(c3c(C)cccc3)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H41N3O/c1-22(2)30-14-11-26(12-15-30)31-17-16-29(21-27(31)13-18-32)20-24-8-6-9-25(19-24)28-10-5-4-7-23(28)3/h4-10,19,22,26-27,32H,11-18,20-21H2,1-3H3
• InChIKey: CJGWBPHTQFCYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-methylphenyl)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-{[3-(2-methylphenyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(2'-methyl-3-biphenylyl)methyl]-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): -1.9767091
• LogD (pH = 7.4): 1.0383934
• Log P: 4.1522226
• 摩尔折射率: 136.2746 cm^3
• 极化性: 54.53233 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: 4.98
• LOG S: -2.07
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6