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

• ChemBase编号: 711661
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCC(CC1)N1CCOCC1)c1cccc(c1)C
• InChI: InChI=1S/C26H31FN4O/c1-20-4-2-7-25(16-20)31-19-22(26(28-31)21-5-3-6-23(27)17-21)18-29-10-8-24(9-11-29)30-12-14-32-15-13-30/h2-7,16-17,19,24H,8-15,18H2,1H3
• InChIKey: WYULDPFYTPTKFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56053424
• LogD (pH = 7.4): 2.881987
• Log P: 4.497966
• 摩尔折射率: 127.5098 cm^3
• 极化性: 50.4996 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: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5