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

• ChemBase编号: 453619
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H30N2O3S/c1-16-10-18(4-5-21(16)27-3)13-24-8-7-23(14-20(24)6-9-25)12-19-11-22(17(2)26)28-15-19/h4-5,10-11,15,20,25H,6-9,12-14H2,1-3H3
• InChIKey: AMWDZVAWBJDVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-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): 1.0236672
• LogD (pH = 7.4): 2.5230286
• Log P: 2.742139
• 摩尔折射率: 114.8884 cm^3
• 极化性: 44.277103 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -1.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7