1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase编号: 426837
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)CCN2C(=O)CCCCC2)CC1)O
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-14-20-16(13-17(24)21-14)15-6-10-23(11-7-15)19(26)8-12-22-9-4-2-3-5-18(22)25/h13,15H,2-12H2,1H3,(H,20,21,24)
• InChIKey: SXRIVYZOMIKCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC传统名: 1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
• 别名: 1-{3-[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-3-oxopropyl}-2-azepanone

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): 1.2553748
• LogD (pH = 7.4): 1.2553761
• Log P: 1.255387
• 摩尔折射率: 98.727 cm^3
• 极化性: 37.68613 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 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: -3.17
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4