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

• ChemBase编号: 531768
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: c1(c(ccc(c1)OC)CNCCN1CCCCC1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCN1CCCCC1
• InChI: InChI=1S/C23H40N4O3/c1-25-12-14-27(15-13-25)18-21(28)19-30-23-16-22(29-2)7-6-20(23)17-24-8-11-26-9-4-3-5-10-26/h6-7,16,21,24,28H,3-5,8-15,17-19H2,1-2H3
• InChIKey: MUYLONDQDLTEKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.47775
• LogD (pH = 7.4): -1.0692264
• Log P: 1.320692
• 摩尔折射率: 122.4252 cm^3
• 极化性: 48.25446 Å^3
• 极化表面积: 60.44 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: 2
• Log P: 1.43
• LOG S: 0.04
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 10