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

• ChemBase编号: 615091
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nccn1CC
• InChI: InChI=1S/C17H26N4OS/c1-2-20-6-5-18-17(20)13-19-7-8-21(16(12-19)3-9-22)11-15-4-10-23-14-15/h4-6,10,14,16,22H,2-3,7-9,11-13H2,1H3
• InChIKey: TUNORQPQNXLYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3957549
• LogD (pH = 7.4): 0.6978496
• Log P: 1.2314825
• 摩尔折射率: 95.1242 cm^3
• 极化性: 36.66027 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.44
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6