1-[5-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 714121
• 分子式: C24H34ClN3O3
• 平均质量: 447.99806
• 单一同位素质量: 447.22886964
• SMILES: N1(CC(COc2c(ccc(c2)CNCCc2cc(Cl)ccc2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCCc1cccc(c1)Cl
• InChI: InChI=1S/C24H34ClN3O3/c1-27-10-12-28(13-11-27)17-22(29)18-31-24-15-20(6-7-23(24)30-2)16-26-9-8-19-4-3-5-21(25)14-19/h3-7,14-15,22,26,29H,8-13,16-18H2,1-2H3
• InChIKey: KYICKYOTQGWMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-({[2-(3-chlorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6735446
• LogD (pH = 7.4): 0.14261371
• Log P: 3.0688603
• 摩尔折射率: 126.4365 cm^3
• 极化性: 49.62515 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.54
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10