4-[(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine

• ChemBase编号: 579343
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C25H31FN4O2/c1-19-7-8-24(32-19)25-21(18-30(27-25)23-6-2-5-22(26)14-23)17-29-9-3-4-20(16-29)15-28-10-12-31-13-11-28/h2,5-8,14,18,20H,3-4,9-13,15-17H2,1H3
• InChIKey: XYCWGDLJJRYGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}piperidin-3-yl)methyl]morpholine
• 别名: 4-[(1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39516696
• LogD (pH = 7.4): 2.0402157
• Log P: 3.7465098
• 摩尔折射率: 124.7284 cm^3
• 极化性: 49.191635 Å^3
• 极化表面积: 46.67 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: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.14
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 6