2-[1-(1-methylpiperidin-4-yl)-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 352796
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: N1(C(CN(Cc2c(C#Cc3ccccc3)cccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C27H35N3O/c1-28-16-13-26(14-17-28)30-19-18-29(22-27(30)15-20-31)21-25-10-6-5-9-24(25)12-11-23-7-3-2-4-8-23/h2-10,26-27,31H,13-22H2,1H3
• InChIKey: VXGDAGDHVYEYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[2-(phenylethynyl)benzyl]-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): -2.1120367
• LogD (pH = 7.4): 1.0655706
• Log P: 3.3392625
• 摩尔折射率: 124.7664 cm^3
• 极化性: 50.230526 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: 3.89
• LOG S: -2.0
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7