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

• ChemBase编号: 732057
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: N1(CC(COc2ccc(cc2)CNCc2c(Cl)cccc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CNCc1ccccc1Cl
• InChI: InChI=1S/C22H30ClN3O2/c1-25-10-12-26(13-11-25)16-20(27)17-28-21-8-6-18(7-9-21)14-24-15-19-4-2-3-5-22(19)23/h2-9,20,24,27H,10-17H2,1H3
• InChIKey: CXVRHAKDMOCXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(2-chlorophenyl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(2-chlorophenyl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-{[(2-chlorobenzyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3078897
• LogD (pH = 7.4): 1.1870881
• Log P: 2.9378703
• 摩尔折射率: 115.2183 cm^3
• 极化性: 45.34593 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.95
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9