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

• ChemBase编号: 579049
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(C(=O)N2CCC(c3cc(ncn3)O)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H22N4O3/c1-22-11-17(26-16-5-3-2-4-15(16)22)19(25)23-8-6-13(7-9-23)14-10-18(24)21-12-20-14/h2-5,10,12-13,17H,6-9,11H2,1H3,(H,20,21,24)
• InChIKey: OTRRXKSBUBYZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8508793
• LogD (pH = 7.4): 1.8508762
• Log P: 1.8508967
• 摩尔折射率: 97.7727 cm^3
• 极化性: 36.90352 Å^3
• 极化表面积: 78.79 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: -0.04
• LOG S: -3.06
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2