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

• ChemBase编号: 383153
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(nc(c1)C1CCN(CC1)CC#CCC)C)N1CCOCC1
• Canonical SMILES: CCC#CCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H28N4O/c1-3-4-5-8-22-9-6-17(7-10-22)18-15-19(21-16(2)20-18)23-11-13-24-14-12-23/h15,17H,3,6-14H2,1-2H3
• InChIKey: LZFBLHNLPVGURF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3031012
• LogD (pH = 7.4): 2.4454646
• Log P: 3.0960076
• 摩尔折射率: 99.1631 cm^3
• 极化性: 36.80436 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.83
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5