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

• ChemBase编号: 467452
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc(nc(c1)C1CN(C(=O)COCCC)CCC1)C)N1CCOCC1
• Canonical SMILES: CCCOCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-3-9-26-14-19(24)23-6-4-5-16(13-23)17-12-18(21-15(2)20-17)22-7-10-25-11-8-22/h12,16H,3-11,13-14H2,1-2H3
• InChIKey: MGSZWSMLEOGGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-propoxyethan-1-one
• IUPAC传统名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-propoxyethanone
• 别名: 4-{2-methyl-6-[1-(propoxyacetyl)-3-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

Provided by Chembridge

• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 101.3243 cm^3
• 极化性: 38.38151 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.817879
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4133303
• LogD (pH = 7.4): 1.7807885
• Log P: 1.7882636