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

• ChemBase编号: 570978
• 分子式: C24H41N3O4
• 平均质量: 435.60004
• 单一同位素质量: 435.30970681
• SMILES: N1(CC(COc2c(ccc(c2)CN(CCC2CCOCC2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C24H41N3O4/c1-25-10-12-27(13-11-25)18-22(28)19-31-24-16-21(4-5-23(24)29-3)17-26(2)9-6-20-7-14-30-15-8-20/h4-5,16,20,22,28H,6-15,17-19H2,1-3H3
• InChIKey: URYPYYXIOGGEMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078747
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2137494
• LogD (pH = 7.4): -0.93385315
• Log P: 1.623131
• 摩尔折射率: 125.5303 cm^3
• 极化性: 49.26008 Å^3
• 极化表面积: 57.64 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: 1
• Log P: 0.75
• LOG S: -0.63
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 10