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

• ChemBase编号: 739712
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C(CN(Cc2ccc(cc2)C)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2OS/c1-16-4-6-17(7-5-16)13-20-9-10-21(18(14-20)8-11-22)15-19-3-2-12-23-19/h2-7,12,18,22H,8-11,13-15H2,1H3
• InChIKey: ZBSBIJDMMZWUSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56675106
• LogD (pH = 7.4): 2.3344371
• Log P: 3.3421628
• 摩尔折射率: 98.0224 cm^3
• 极化性: 38.01799 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -1.57
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6