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

• ChemBase编号: 332401
• 分子式: C21H21FN4O4
• 平均质量: 412.4142432
• 单一同位素质量: 412.15468339
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1F)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H21FN4O4/c22-17-4-1-2-5-18(17)30-16-7-9-25(10-8-16)20(27)14-26-13-15(12-23-26)24-21(28)19-6-3-11-29-19/h1-6,11-13,16H,7-10,14H2,(H,24,28)
• InChIKey: QMRGACDLIBUKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.020578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4665263
• LogD (pH = 7.4): 1.4665332
• Log P: 1.4665433
• 摩尔折射率: 118.7866 cm^3
• 极化性: 40.033688 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: 1.62
• LOG S: -4.61
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6