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

• ChemBase编号: 681140
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(c1cocc1)N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cocc1)NCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-23(25-12-8-19-5-2-1-3-6-19)20-7-4-13-27(17-20)22-9-14-26(15-10-22)24(29)21-11-16-30-18-21/h1-3,5-6,11,16,18,20,22H,4,7-10,12-15,17H2,(H,25,28)
• InChIKey: QHZLIZFOTTXXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.75631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2735885
• LogD (pH = 7.4): 0.05267368
• Log P: 2.0971758
• 摩尔折射率: 117.2087 cm^3
• 极化性: 44.841778 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: -4.03
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6