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

• ChemBase编号: 339505
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CCN(CC1)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCN(CC1)C)O)CC
• InChI: InChI=1S/C20H35N3O3/c1-5-22(6-2)15-18(24)16-26-20-13-17(7-8-19(20)25-4)14-23-11-9-21(3)10-12-23/h7-8,13,18,24H,5-6,9-12,14-16H2,1-4H3
• InChIKey: VPSLOSRMWZGDAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.380327
• LogD (pH = 7.4): -1.1491017
• Log P: 1.5483451
• 摩尔折射率: 107.056 cm^3
• 极化性: 41.93169 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: 0.12
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6