4-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 825003
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1(nc(c(c1C)CN1CC(N2CCOCC2)CCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCCC(C1)N1CCOCC1)C
• InChI: InChI=1S/C21H29FN4O/c1-16-21(17(2)26(23-16)19-7-5-18(22)6-8-19)15-24-9-3-4-20(14-24)25-10-12-27-13-11-25/h5-8,20H,3-4,9-15H2,1-2H3
• InChIKey: OMGDHQLGDBKRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}piperidin-3-yl)morpholine
• 别名: 4-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3593766
• LogD (pH = 7.4): 1.349952
• Log P: 2.739803
• 摩尔折射率: 107.2248 cm^3
• 极化性: 41.27729 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.37
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4