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

• ChemBase编号: 617578
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)COCCC)CC1)C)N1CCOCC1
• Canonical SMILES: CCCOCC(=O)N1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-3-10-26-14-19(24)23-6-4-16(5-7-23)17-13-18(21-15(2)20-17)22-8-11-25-12-9-22/h13,16H,3-12,14H2,1-2H3
• InChIKey: MMFZJHGUFLVODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.823668
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2485224
• LogD (pH = 7.4): 1.6342777
• Log P: 1.642324
• 摩尔折射率: 101.4783 cm^3
• 极化性: 38.381634 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.57
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6