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

• ChemBase编号: 771786
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(ncc(c1)CN1C(CN2CCOCC2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H27FN4O/c21-18-4-3-6-19(12-18)25-15-17(13-22-25)14-24-7-2-1-5-20(24)16-23-8-10-26-11-9-23/h3-4,6,12-13,15,20H,1-2,5,7-11,14,16H2
• InChIKey: MMJFJURXHYDVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11418108
• LogD (pH = 7.4): 1.6436391
• Log P: 2.8534403
• 摩尔折射率: 102.0846 cm^3
• 极化性: 39.596767 Å^3
• 极化表面积: 33.53 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: 2.11
• LOG S: -2.61
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5