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

• ChemBase编号: 865698
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H28N2O2S/c1-16-3-5-18(6-4-16)13-23-9-8-22(14-20(23)7-10-24)12-19-11-21(17(2)25)26-15-19/h3-6,11,15,20,24H,7-10,12-14H2,1-2H3
• InChIKey: XISKRWOCZMWQNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9725304
• LogD (pH = 7.4): 2.5816998
• Log P: 2.8998103
• 摩尔折射率: 108.4252 cm^3
• 极化性: 41.75927 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -1.48
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7