4-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 774447
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCOCC1)C1CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H24N4O3/c24-19(23-7-10-25-11-8-23)16-3-5-22(6-4-16)14-15-12-20-18(21-13-15)17-2-1-9-26-17/h1-2,9,12-13,16H,3-8,10-11,14H2
• InChIKey: DZHOOXVMAZTWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperidin-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6310807
• LogD (pH = 7.4): 0.141691
• Log P: 0.83031
• 摩尔折射率: 108.139 cm^3
• 极化性: 37.928978 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4