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

• ChemBase编号: 779869
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(ccn1)C)CN1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H26N4O2/c1-22-7-6-21-19(22)14-24-10-8-23(9-11-24)13-16-12-17-4-3-5-18(25-2)20(17)26-15-16/h3-7,12H,8-11,13-15H2,1-2H3
• InChIKey: HFLHZMOYPQDBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64721876
• LogD (pH = 7.4): 1.2064811
• Log P: 1.4403481
• 摩尔折射率: 103.4823 cm^3
• 极化性: 39.69316 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.4
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5