2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 821352
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H37N3O2/c1-21-18-22(8-9-26(21)31-2)19-28-15-16-29(20-25(28)12-17-30)24-10-13-27(14-11-24)23-6-4-3-5-7-23/h3-9,18,24-25,30H,10-17,19-20H2,1-2H3
• InChIKey: FTDSCZSTHXZZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(1-phenyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30454576
• LogD (pH = 7.4): 1.9650503
• Log P: 3.4650633
• 摩尔折射率: 128.9327 cm^3
• 极化性: 49.680397 Å^3
• 极化表面积: 39.18 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: 4.44
• LOG S: -3.64
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6