1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

• ChemBase编号: 750893
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(c2cc(ncc2)C)CCN(CC2=Cc3c(OC2)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-16-11-19(5-6-22-16)24-9-7-23(8-10-24)14-17-12-18-13-20(25-2)3-4-21(18)26-15-17/h3-6,11-13H,7-10,14-15H2,1-2H3
• InChIKey: ICYUFORRWFFINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75501335
• LogD (pH = 7.4): 0.89883757
• Log P: 2.3423204
• 摩尔折射率: 104.6243 cm^3
• 极化性: 39.755013 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.97
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4