4-{[4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)furan-2-yl]methyl}morpholine

• ChemBase编号: 466058
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-21(19-14-20(26-16-19)15-22-10-12-25-13-11-22)23-8-6-18(7-9-23)17-4-2-1-3-5-17/h1-6,14,16H,7-13,15H2
• InChIKey: RDTHBBYYZRHNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)furan-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-yl]methyl}morpholine
• 别名: 4-({4-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2-furyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8847966
• LogD (pH = 7.4): 2.2084563
• Log P: 2.2146318
• 摩尔折射率: 102.4195 cm^3
• 极化性: 38.6261 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4