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

• ChemBase编号: 740359
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(CN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C20H31N5O2/c1-16(2)25-8-7-23(13-19(25)6-9-26)11-17-4-5-20(27-3)18(10-17)12-24-15-21-14-22-24/h4-5,10,14-16,19,26H,6-9,11-13H2,1-3H3
• InChIKey: ZYCOKAJVKSQLGB-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-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-isopropyl-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8427354
• LogD (pH = 7.4): -0.18244088
• Log P: 1.2729123
• 摩尔折射率: 119.7994 cm^3
• 极化性: 41.480843 Å^3
• 极化表面积: 66.65 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: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -0.55
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6