2-methyl-6-[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 358713
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CC(c2nc(nc(c2)O)C)CCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H23N3O4/c1-12-8-17-18(27-7-6-26-17)9-15(12)20(25)23-5-3-4-14(11-23)16-10-19(24)22-13(2)21-16/h8-10,14H,3-7,11H2,1-2H3,(H,21,22,24)
• InChIKey: ZKOUWLZCRLGTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.649308
• LogD (pH = 7.4): 2.6493087
• Log P: 2.6493194
• 摩尔折射率: 100.7452 cm^3
• 极化性: 37.926567 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2