2-{4-[(4-methoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 715094
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(CN(Cc2ccc(cc2)OC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O2S/c1-23-18-6-4-16(5-7-18)13-20-9-10-21(17(14-20)8-11-22)15-19-3-2-12-24-19/h2-7,12,17,22H,8-11,13-15H2,1H3
• InChIKey: YMPFUCNEVJDGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-methoxybenzyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029181493
• LogD (pH = 7.4): 1.7439415
• Log P: 2.67107
• 摩尔折射率: 99.4444 cm^3
• 极化性: 38.761353 Å^3
• 极化表面积: 35.94 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: 3.34
• LOG S: -0.83
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6