2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 816510
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H25N3O3/c1-14-22-18(13-20(25)23-14)15-6-9-24(10-7-15)21(26)17-8-11-27-19-5-3-2-4-16(19)12-17/h2-5,13,15,17H,6-12H2,1H3,(H,22,23,25)
• InChIKey: IBGHBSHOLVBTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidin-4-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9386394
• LogD (pH = 7.4): 2.938641
• Log P: 2.9386518
• 摩尔折射率: 102.8591 cm^3
• 极化性: 39.35153 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: 1.59
• LOG S: -3.24
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2