N-[1-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-phenylacetamide

• ChemBase编号: 443350
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2occc2)cc1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C27H28N4O2/c32-27(19-21-5-2-1-3-6-21)29-26-12-15-28-31(26)24-13-16-30(17-14-24)20-22-8-10-23(11-9-22)25-7-4-18-33-25/h1-12,15,18,24H,13-14,16-17,19-20H2,(H,29,32)
• InChIKey: PTYILFGECYMYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-phenylacetamide
• IUPAC传统名: N-[2-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-phenylacetamide
• 别名: N-(1-{1-[4-(2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -6.99
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.34

JChem

• 摩尔折射率: 141.3904 cm^3
• 极化性: 50.811974 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.409976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0106314
• LogD (pH = 7.4): 2.7220736
• Log P: 4.0211983