1-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 324247
• 分子式: C21H30ClN3O3S
• 平均质量: 439.9992
• 单一同位素质量: 439.16964052
• SMILES: s1c(ccc1CNCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)Cl
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1ccc(s1)Cl
• InChI: InChI=1S/C21H30ClN3O3S/c1-24-7-9-25(10-8-24)14-17(26)15-28-20-11-18(27-2)4-3-16(20)12-23-13-19-5-6-21(22)29-19/h3-6,11,17,23,26H,7-10,12-15H2,1-2H3
• InChIKey: CYXFQYPLKDCLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[2-({[(5-chloro-2-thienyl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9644228
• LogD (pH = 7.4): 1.5168321
• Log P: 2.8590765
• 摩尔折射率: 117.7313 cm^3
• 极化性: 46.584045 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: 1.41
• LOG S: -1.94
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9