1-[2-methoxy-5-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 616380
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CNCCc2c(C)cccc2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCCc1ccccc1C
• InChI: InChI=1S/C25H37N3O3/c1-20-6-4-5-7-22(20)10-11-26-17-21-8-9-24(30-3)25(16-21)31-19-23(29)18-28-14-12-27(2)13-15-28/h4-9,16,23,26,29H,10-15,17-19H2,1-3H3
• InChIKey: IRRIBZGCZCMSJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7734456
• LogD (pH = 7.4): -0.018574208
• Log P: 2.978237
• 摩尔折射率: 126.6729 cm^3
• 极化性: 49.541744 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: 2.05
• LOG S: -2.15
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10