2-[1-(3-methylbut-2-en-1-yl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 420541
• 分子式: C22H37N3OS
• 平均质量: 391.61368
• 单一同位素质量: 391.26573382
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C22H37N3OS/c1-19(2)8-12-25-14-13-24(16-20(25)9-15-26)18-22-7-6-21(27-22)17-23-10-4-3-5-11-23/h6-8,20,26H,3-5,9-18H2,1-2H3
• InChIKey: JQZFJNWJQLJTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(3-methyl-2-buten-1-yl)-4-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-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): -2.1822689
• LogD (pH = 7.4): 1.1908976
• Log P: 3.3897166
• 摩尔折射率: 117.9556 cm^3
• 极化性: 45.63506 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -1.45
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8