N-benzyl-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 648414
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ccccc4)CCC3)CC2)c(occ1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccoc1C)NCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-18-22(11-15-30-18)24(29)26-13-9-21(10-14-26)27-12-5-8-20(17-27)23(28)25-16-19-6-3-2-4-7-19/h2-4,6-7,11,15,20-21H,5,8-10,12-14,16-17H2,1H3,(H,25,28)
• InChIKey: USDHZMJNAMCBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5539665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3702573
• LogD (pH = 7.4): -0.0649981
• Log P: 2.008076
• 摩尔折射率: 117.6034 cm^3
• 极化性: 44.764988 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.85
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5