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

• ChemBase编号: 640082
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: c1(c(ccc(c1)OC)CNCCCOC)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COCCCNCc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C20H35N3O4/c1-22-8-10-23(11-9-22)15-18(24)16-27-20-13-19(26-3)6-5-17(20)14-21-7-4-12-25-2/h5-6,13,18,21,24H,4,7-12,14-16H2,1-3H3
• InChIKey: PVLQBKCXGVKDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078905
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1845307
• LogD (pH = 7.4): -1.9932312
• Log P: 0.4646655
• 摩尔折射率: 108.173 cm^3
• 极化性: 42.62147 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.2
• LOG S: -0.06
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 10