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

• ChemBase编号: 445025
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1(c(CN2CC(N(Cc3cscc3)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C21H26N4OS/c26-11-5-20-15-23(9-10-24(20)14-18-6-12-27-17-18)16-21-4-2-8-25(21)19-3-1-7-22-13-19/h1-4,6-8,12-13,17,20,26H,5,9-11,14-16H2
• InChIKey: SOLRFGLJSACXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(3-pyridinyl)-1H-pyrrol-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): -0.3345921
• LogD (pH = 7.4): 1.6016338
• Log P: 2.3601494
• 摩尔折射率: 120.6701 cm^3
• 极化性: 43.333935 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: 3.16
• LOG S: -1.68
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7