N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)furan-3-carboxamide

• ChemBase编号: 618043
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)cocc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cocc1)C
• InChI: InChI=1S/C21H28N2O2/c1-16(2)12-17-5-7-18(8-6-17)13-23-10-3-4-20(14-23)22-21(24)19-9-11-25-15-19/h5-9,11,15-16,20H,3-4,10,12-14H2,1-2H3,(H,22,24)
• InChIKey: IHAXISUTIBXTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)furan-3-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.136532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8196334
• LogD (pH = 7.4): 3.5479033
• Log P: 4.0860677
• 摩尔折射率: 101.1812 cm^3
• 极化性: 38.75718 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.09
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5