1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 360473
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1cnn(c1)CCN1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H25N5O2/c1-25-18-4-2-3-17-11-16(13-26-19(17)18)12-23-7-5-22(6-8-23)9-10-24-15-20-14-21-24/h2-4,11,14-15H,5-10,12-13H2,1H3
• InChIKey: NWOBOJVBYRJWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1598052
• LogD (pH = 7.4): 0.56218034
• Log P: 1.0805638
• 摩尔折射率: 113.8577 cm^3
• 极化性: 38.807507 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.64
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 6