4-[2-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 607088
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1(ncc(c1)CN1C(CCN2CCOCC2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H29FN4O/c22-19-4-3-6-21(14-19)26-17-18(15-23-26)16-25-8-2-1-5-20(25)7-9-24-10-12-27-13-11-24/h3-4,6,14-15,17,20H,1-2,5,7-13,16H2
• InChIKey: DDMORHVYBLRGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87281483
• LogD (pH = 7.4): 1.3372976
• Log P: 2.9134
• 摩尔折射率: 106.95 cm^3
• 极化性: 41.43847 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.97
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6