2-[(4-fluorophenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 358040
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(F)cc2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2/c1-19-15(6-7-18-19)16(21)20-8-9-22-14(11-20)10-12-2-4-13(17)5-3-12/h2-7,14H,8-11H2,1H3
• InChIKey: FGRPZNZQHYGGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)morpholine
• 别名: 2-(4-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6161875
• LogD (pH = 7.4): 1.6162021
• Log P: 1.6162024
• 摩尔折射率: 92.0394 cm^3
• 极化性: 30.213785 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3