2-{4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 426539
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(Cc2ccc(Cl)cc2)CC(NCc2ccc(cc2)OCCO)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN2O2/c22-19-7-3-18(4-8-19)15-24-11-1-2-20(16-24)23-14-17-5-9-21(10-6-17)26-13-12-25/h3-10,20,23,25H,1-2,11-16H2
• InChIKey: PPIXMBPDYULWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethanol
• 别名: 2-[4-({[1-(4-chlorobenzyl)-3-piperidinyl]amino}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.035006486
• LogD (pH = 7.4): 1.450698
• Log P: 3.4965482
• 摩尔折射率: 106.7092 cm^3
• 极化性: 41.972248 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -3.09
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8