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

• ChemBase编号: 862795
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(CC(N(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O2/c1-21-6-3-4-9-26(21)27-13-10-23(11-14-27)29-16-15-28(24(20-29)12-17-30)19-22-7-5-8-25(18-22)31-2/h3-9,18,23-24,30H,10-17,19-20H2,1-2H3
• InChIKey: GDIWPBQWHPQJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[1-(2-methylphenyl)-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): 0.32518226
• LogD (pH = 7.4): 2.011718
• Log P: 3.4650633
• 摩尔折射率: 128.9327 cm^3
• 极化性: 49.679436 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: -3.58
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6