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

• ChemBase编号: 848651
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(CC2)Cc2ccc(c3occc3)cc2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C25H35N3O2/c1-19(2)26-25(29)22-9-15-28(16-10-22)23-11-13-27(14-12-23)18-20-5-7-21(8-6-20)24-4-3-17-30-24/h3-8,17,19,22-23H,9-16,18H2,1-2H3,(H,26,29)
• InChIKey: CHUDZVLPLSNZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[4-(2-furyl)benzyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1702871
• LogD (pH = 7.4): 0.24115103
• Log P: 2.9121478
• 摩尔折射率: 121.8471 cm^3
• 极化性: 48.60464 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5