N-(1-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide

• ChemBase编号: 675361
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)N2CCC(CC2)Oc2ccc(F)cc2)c(occ1)C
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C22H23FN4O4/c1-15-20(8-11-30-15)22(29)25-17-12-24-27(13-17)14-21(28)26-9-6-19(7-10-26)31-18-4-2-16(23)3-5-18/h2-5,8,11-13,19H,6-7,9-10,14H2,1H3,(H,25,29)
• InChIKey: LPLACMJACMJWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(1-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-methylfuran-3-carboxamide
• 别名: N-(1-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.985253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7460866
• LogD (pH = 7.4): 1.7461022
• Log P: 1.7461035
• 摩尔折射率: 124.0588 cm^3
• 极化性: 41.786648 Å^3
• 极化表面积: 89.6 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: 1
• Log P: 1.98
• LOG S: -4.89
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6