2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 380954
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(N(CCc2ccccc2)CC1)CCO)OC
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C25H33N5O2/c1-32-25-8-7-22(15-23(25)17-30-20-26-19-27-30)16-28-12-13-29(24(18-28)10-14-31)11-9-21-5-3-2-4-6-21/h2-8,15,19-20,24,31H,9-14,16-18H2,1H3
• InChIKey: DIDNUGDNNSJBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4678449
• LogD (pH = 7.4): 1.255968
• Log P: 2.5126636
• 摩尔折射率: 139.9996 cm^3
• 极化性: 49.160267 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.09
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 9