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

• ChemBase编号: 453646
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: c1(c(ccc(c1)OC)CNCCC(C)C)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCC(C)C
• InChI: InChI=1S/C21H37N3O3/c1-17(2)7-8-22-14-18-5-6-20(26-4)13-21(18)27-16-19(25)15-24-11-9-23(3)10-12-24/h5-6,13,17,19,22,25H,7-12,14-16H2,1-4H3
• InChIKey: FKAOCWRHHXETQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6492805
• LogD (pH = 7.4): -0.6127969
• Log P: 2.0625994
• 摩尔折射率: 110.6863 cm^3
• 极化性: 43.773502 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: 1.84
• LOG S: -0.99
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9