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

• ChemBase编号: 552179
• 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)CN(Cc2ccc(cc2)C)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C25H37N3O3/c1-20-5-7-21(8-6-20)16-27(3)17-22-9-10-24(30-4)25(15-22)31-19-23(29)18-28-13-11-26(2)12-14-28/h5-10,15,23,29H,11-14,16-19H2,1-4H3
• InChIKey: FMFWUPFIOPZQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3529577
• LogD (pH = 7.4): 1.1727552
• Log P: 3.0726237
• 摩尔折射率: 127.2126 cm^3
• 极化性: 49.61734 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: 2.23
• LOG S: -1.44
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9