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

• ChemBase编号: 388766
• 分子式: C25H37N3OS
• 平均质量: 427.64578
• 单一同位素质量: 427.26573382
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H37N3OS/c1-21-7-3-4-8-22(21)17-28-15-14-27(18-23(28)11-16-29)20-25-10-9-24(30-25)19-26-12-5-2-6-13-26/h3-4,7-10,23,29H,2,5-6,11-20H2,1H3
• InChIKey: BNNPAQPZBNUIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-methylbenzyl)-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): -1.4733654
• LogD (pH = 7.4): 1.9142327
• Log P: 4.266365
• 摩尔折射率: 128.4912 cm^3
• 极化性: 49.874718 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: 4.9
• LOG S: -1.66
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8