4-{2-methyl-6-[1-(2-propoxyethyl)piperidin-3-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 619893
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCOCCC)C)N1CCOCC1
• Canonical SMILES: CCCOCCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-10-24-11-7-22-6-4-5-17(15-22)18-14-19(21-16(2)20-18)23-8-12-25-13-9-23/h14,17H,3-13,15H2,1-2H3
• InChIKey: RYQWKRFGDPLGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0775132
• LogD (pH = 7.4): 1.777311
• Log P: 2.5856905
• 摩尔折射率: 101.6432 cm^3
• 极化性: 38.59652 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.83
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7