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

• ChemBase编号: 567739
• 分子式: C24H34FN3OS
• 平均质量: 431.6096632
• 单一同位素质量: 431.24066194
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCCC2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C24H34FN3OS/c25-21-6-4-20(5-7-21)16-28-14-13-27(17-22(28)10-15-29)19-24-9-8-23(30-24)18-26-11-2-1-3-12-26/h4-9,22,29H,1-3,10-19H2
• InChIKey: WKWICLICFNTKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-fluorobenzyl)-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): -1.3634193
• LogD (pH = 7.4): 1.9342629
• Log P: 3.8956456
• 摩尔折射率: 123.6664 cm^3
• 极化性: 47.740425 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: 4.59
• LOG S: -1.81
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8