4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidin-1-yl)pyrimidine

• ChemBase编号: 542503
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(N2CCCCC2)cc(ncn1)CC1Cc2c(OC1)cccc2
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c1-4-8-22(9-5-1)19-12-17(20-14-21-19)11-15-10-16-6-2-3-7-18(16)23-13-15/h2-3,6-7,12,14-15H,1,4-5,8-11,13H2
• InChIKey: MVIVQVQEHQCIMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3480072
• LogD (pH = 7.4): 3.7383635
• Log P: 3.7466502
• 摩尔折射率: 92.724 cm^3
• 极化性: 34.90691 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.69
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3