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

• ChemBase编号: 623580
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(CC(COc2ccc(CN(Cc3c(cncc3)C)C)cc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C23H34N4O2/c1-19-14-24-9-8-21(19)16-26(3)15-20-4-6-23(7-5-20)29-18-22(28)17-27-12-10-25(2)11-13-27/h4-9,14,22,28H,10-13,15-18H2,1-3H3
• InChIKey: CWSRHUXPPPOHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2507012
• LogD (pH = 7.4): 0.30029348
• Log P: 2.0126226
• 摩尔折射率: 118.5925 cm^3
• 极化性: 46.19849 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.29
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9