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

• ChemBase编号: 461943
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(c1c(cco1)C)N1CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1occc1C)NCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-18-11-15-30-22(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: QACQQCAJZHTJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.36

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.52529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1292527
• LogD (pH = 7.4): 0.19586565
• Log P: 2.2419372
• 摩尔折射率: 117.3724 cm^3
• 极化性: 44.76583 Å^3
• 极化表面积: 65.79 Å^2