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

• ChemBase编号: 418550
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2cc(ccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCc1cccc(c1)C
• InChI: InChI=1S/C24H35N3O3/c1-19-5-4-6-20(13-19)15-25-16-21-7-8-23(29-3)24(14-21)30-18-22(28)17-27-11-9-26(2)10-12-27/h4-8,13-14,22,25,28H,9-12,15-18H2,1-3H3
• InChIKey: OMAPSWSXOMQXQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8887217
• LogD (pH = 7.4): 0.3844538
• Log P: 2.6895757
• 摩尔折射率: 121.9179 cm^3
• 极化性: 47.773094 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 1.16
• LOG S: -2.01
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9