1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 826010
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-23(25-13-10-19-6-2-1-3-7-19)20-8-4-14-27(18-20)21-11-15-26(16-12-21)24(29)22-9-5-17-30-22/h1-3,5-7,9,17,20-21H,4,8,10-16,18H2,(H,25,28)
• InChIKey: VHVJAGOXRZJNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(2-furoyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.721755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3441378
• LogD (pH = 7.4): 0.0064852443
• Log P: 2.0171769
• 摩尔折射率: 117.0862 cm^3
• 极化性: 44.845226 Å^3
• 极化表面积: 65.79 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: 1.64
• LOG S: -4.37
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6