1-{6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 614417
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(N2CCC(CC2)O)cc(ncn1)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncnc(c1)N1CCC(CC1)O
• InChI: InChI=1S/C20H25N3O3/c1-25-18-4-2-3-15-9-14(12-26-20(15)18)10-16-11-19(22-13-21-16)23-7-5-17(24)6-8-23/h2-4,11,13-14,17,24H,5-10,12H2,1H3
• InChIKey: LRTYOFXEEHHPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.659065
• LogD (pH = 7.4): 2.0484188
• Log P: 2.0566726
• 摩尔折射率: 100.7695 cm^3
• 极化性: 38.052773 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4