2-{4-[(3-methoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 639294
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O2S/c1-23-18-5-2-4-16(12-18)13-20-8-9-21(17(14-20)7-10-22)15-19-6-3-11-24-19/h2-6,11-12,17,22H,7-10,13-15H2,1H3
• InChIKey: GGSPZGBUXUZIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-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): -0.009566432
• LogD (pH = 7.4): 1.764324
• Log P: 2.67107
• 摩尔折射率: 99.4444 cm^3
• 极化性: 38.761383 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: -0.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6