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

• ChemBase编号: 585951
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(c(ccc(c1)OC)CNCc1cc(OC)ccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O4/c1-26-9-11-27(12-10-26)17-21(28)18-31-24-14-23(30-3)8-7-20(24)16-25-15-19-5-4-6-22(13-19)29-2/h4-8,13-14,21,25,28H,9-12,15-18H2,1-3H3
• InChIKey: PQBRKQAMJHEHPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2285066
• LogD (pH = 7.4): 0.26196188
• Log P: 2.0184832
• 摩尔折射率: 123.3399 cm^3
• 极化性: 48.514633 Å^3
• 极化表面积: 66.43 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: 7
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.04
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 9