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

• ChemBase编号: 538639
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(c(ccc(c1)OC)CNCCCc1cnccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCCc1cccnc1
• InChI: InChI=1S/C24H36N4O3/c1-27-11-13-28(14-12-27)18-22(29)19-31-24-15-23(30-2)8-7-21(24)17-26-10-4-6-20-5-3-9-25-16-20/h3,5,7-9,15-16,22,26,29H,4,6,10-14,17-19H2,1-2H3
• InChIKey: GZLPLRTXRRPWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078907
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.258379
• LogD (pH = 7.4): -0.928198
• Log P: 1.6917118
• 摩尔折射率: 124.0758 cm^3
• 极化性: 48.709457 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.38
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 11