1-(4-ethylpiperazin-1-yl)-3-[3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 316920
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: s1c(ccc1C)CNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCc1ccc(s1)C)O
• InChI: InChI=1S/C22H33N3O2S/c1-3-24-9-11-25(12-10-24)16-20(26)17-27-21-6-4-5-19(13-21)14-23-15-22-8-7-18(2)28-22/h4-8,13,20,23,26H,3,9-12,14-17H2,1-2H3
• InChIKey: UWPAJAQAMJEPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3953745
• LogD (pH = 7.4): 0.99490005
• Log P: 3.2493758
• 摩尔折射率: 117.1083 cm^3
• 极化性: 45.734676 Å^3
• 极化表面积: 47.97 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.37
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9