1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 396651
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1(nccc1C)CCC(=O)N1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C18H22FN3O2/c1-14-6-8-20-22(14)9-7-18(23)21-10-11-24-17(13-21)12-15-2-4-16(19)5-3-15/h2-6,8,17H,7,9-13H2,1H3
• InChIKey: KYTXSLMWBUKHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 2-(4-fluorobenzyl)-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9527911
• LogD (pH = 7.4): 1.9531708
• Log P: 1.9531757
• 摩尔折射率: 100.8394 cm^3
• 极化性: 34.08147 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5