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

• ChemBase编号: 340730
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)C2CCOCC2)CC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-15-21-18(14-19(22-15)23-8-12-27-13-9-23)16-2-6-24(7-3-16)20(25)17-4-10-26-11-5-17/h14,16-17H,2-13H2,1H3
• InChIKey: KOAPCTYSRHBENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(oxane-4-carbonyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(oxane-4-carbonyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{2-methyl-6-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 0.93950945
• LogD (pH = 7.4): 1.3251085
• Log P: 1.3331527
• 摩尔折射率: 104.503 cm^3
• 极化性: 39.497196 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.33
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3