1-[4-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 389170
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H30N2O3S/c1-3-27-21-7-5-4-6-19(21)14-24-10-9-23(15-20(24)8-11-25)13-18-12-22(17(2)26)28-16-18/h4-7,12,16,20,25H,3,8-11,13-15H2,1-2H3
• InChIKey: DRKYZUYOXWHCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[4-(2-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.873086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.118271
• LogD (pH = 7.4): 2.4520667
• Log P: 2.5855258
• 摩尔折射率: 114.5958 cm^3
• 极化性: 44.353226 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -0.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7