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

• ChemBase编号: 576333
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)C)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H33N3O/c1-17-3-5-18(6-4-17)15-22-12-13-23(20(16-22)9-14-24)19-7-10-21(2)11-8-19/h3-6,19-20,24H,7-16H2,1-2H3
• InChIKey: UHTPUKZQZTTWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-methylbenzyl)-1-(1-methyl-4-piperidinyl)-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): -3.9640157
• LogD (pH = 7.4): -0.762311
• Log P: 1.7316145
• 摩尔折射率: 101.971 cm^3
• 极化性: 39.80194 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -0.68
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5