3-hydroxy-3-({4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 757504
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c12c(=O)[nH]cnc1CCN(CC1(C(=O)N(CCc3ccccc3)CCC1)O)CC2
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c27-20-18-8-12-25(13-9-19(18)23-16-24-20)15-22(29)10-4-11-26(21(22)28)14-7-17-5-2-1-3-6-17/h1-3,5-6,16,29H,4,7-15H2,(H,23,24,27)
• InChIKey: DNBQVHBJRINKQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 7-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.5245695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7635539
• LogD (pH = 7.4): -1.1613605
• Log P: 0.0029088731
• 摩尔折射率: 112.0508 cm^3
• 极化性: 42.662914 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.27
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5