2-[(4-fluorophenyl)methyl]-4-(1H-imidazole-4-carbonyl)morpholine

• ChemBase编号: 542150
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(F)cc2)nc[nH]c1
• Canonical SMILES: O=C(c1nc[nH]c1)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O2/c16-12-3-1-11(2-4-12)7-13-9-19(5-6-21-13)15(20)14-8-17-10-18-14/h1-4,8,10,13H,5-7,9H2,(H,17,18)
• InChIKey: WXNVLFVVAFQRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-(1H-imidazole-4-carbonyl)morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-(1H-imidazole-4-carbonyl)morpholine
• 别名: 2-(4-fluorobenzyl)-4-(1H-imidazol-4-ylcarbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.873937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5289487
• LogD (pH = 7.4): 1.5354941
• Log P: 1.5357214
• 摩尔折射率: 75.8413 cm^3
• 极化性: 28.468554 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.15
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3