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

• ChemBase编号: 848861
• 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)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C22H37N3OS/c26-15-10-20-16-24(13-14-25(20)19-6-2-3-7-19)18-22-9-8-21(27-22)17-23-11-4-1-5-12-23/h8-9,19-20,26H,1-7,10-18H2
• InChIKey: ILCPCKAVBLMKJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7792182
• LogD (pH = 7.4): 0.53593194
• Log P: 3.3831725
• 摩尔折射率: 115.2506 cm^3
• 极化性: 45.141365 Å^3
• 极化表面积: 29.95 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: 4.05
• LOG S: -1.34
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7