2-(4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 735244
• 分子式: C19H28N4OS2
• 平均质量: 392.58182
• 单一同位素质量: 392.17045354
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cscc2)CC1)CCO)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H28N4OS2/c24-9-3-17-13-21(7-8-23(17)12-16-4-10-25-15-16)14-18-11-20-19(26-18)22-5-1-2-6-22/h4,10-11,15,17,24H,1-3,5-9,12-14H2
• InChIKey: QIPKLXALSUPTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52595997
• LogD (pH = 7.4): 2.22492
• Log P: 2.6856256
• 摩尔折射率: 109.6325 cm^3
• 极化性: 41.80129 Å^3
• 极化表面积: 42.84 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: 3.16
• LOG S: -2.64
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7