N-benzyl-3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 472990
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-17-9-11-20(28-17)15-23-21(26)12-10-19-8-5-13-25(16-19)22(27)24-14-18-6-3-2-4-7-18/h2-4,6-7,9,11,19H,5,8,10,12-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: KXPITGNBSUAGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• 别名: N-benzyl-3-(3-{[(5-methyl-2-furyl)methyl]amino}-3-oxopropyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.935237
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2169163
• LogD (pH = 7.4): 2.2169163
• Log P: 2.2169166
• 摩尔折射率: 108.7984 cm^3
• 极化性: 41.63224 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.51
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7