2-[1-(2-phenylethyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 489978
• 分子式: C25H37N3OS
• 平均质量: 427.64578
• 单一同位素质量: 427.26573382
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H37N3OS/c29-18-12-23-19-27(16-17-28(23)15-11-22-7-3-1-4-8-22)21-25-10-9-24(30-25)20-26-13-5-2-6-14-26/h1,3-4,7-10,23,29H,2,5-6,11-21H2
• InChIKey: VNIUHFTZAXUMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2-phenylethyl)-4-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7373319
• LogD (pH = 7.4): 1.6501898
• Log P: 4.041605
• 摩尔折射率: 128.205 cm^3
• 极化性: 49.87759 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -2.11
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 9