2-hydroxy-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 521818
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(cc(C2CN(C(=O)CO)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H22N4O3/c20-10-15(21)19-3-1-2-12(9-19)13-8-14(17-11-16-13)18-4-6-22-7-5-18/h8,11-12,20H,1-7,9-10H2
• InChIKey: VXPRQVYMNHQBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 2-{3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3312884
• LogD (pH = 7.4): -0.28336152
• Log P: -0.28271386
• 摩尔折射率: 82.6761 cm^3
• 极化性: 31.05221 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -1.8
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3