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

• ChemBase编号: 744246
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(nc(c1)C1CCN(CC1)CCC1COCC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCN(CC1)CCC1COCC1
• InChI: InChI=1S/C20H32N4O2/c1-16-21-19(14-20(22-16)24-9-12-25-13-10-24)18-3-7-23(8-4-18)6-2-17-5-11-26-15-17/h14,17-18H,2-13,15H2,1H3
• InChIKey: MUSWMKKXYJIGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-6-{1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(2-methyl-6-{1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl}pyrimidin-4-yl)morpholine
• 别名: 4-(2-methyl-6-{1-[2-(tetrahydro-3-furanyl)ethyl]-4-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): -1.6278027
• LogD (pH = 7.4): 0.046306863
• Log P: 2.058338
• 摩尔折射率: 104.7746 cm^3
• 极化性: 39.711002 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -1.09
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5