4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(piperidin-1-yl)pyrimidine

• ChemBase编号: 442087
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(N2CCCCC2)cc(ncn1)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C20H25N3O2/c1-24-18-7-5-6-16-10-15(13-25-20(16)18)11-17-12-19(22-14-21-17)23-8-3-2-4-9-23/h5-7,12,14-15H,2-4,8-11,13H2,1H3
• InChIKey: YUKDMOLNGPLPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(piperidin-1-yl)pyrimidine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1903362
• LogD (pH = 7.4): 3.5806923
• Log P: 3.588979
• 摩尔折射率: 99.1872 cm^3
• 极化性: 37.42379 Å^3
• 极化表面积: 47.48 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: 3.62
• LOG S: -4.77
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4