6-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 326885
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H21N3O3/c23-18-10-16(20-12-21-18)15-3-1-7-22(11-15)19(24)14-5-6-17-13(9-14)4-2-8-25-17/h5-6,9-10,12,15H,1-4,7-8,11H2,(H,20,21,23)
• InChIKey: YRMGVEGWEQPOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-[1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.522383
• LogD (pH = 7.4): 2.5223653
• Log P: 2.5223858
• 摩尔折射率: 94.496 cm^3
• 极化性: 35.46152 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.63
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2