N4-(furan-2-ylmethyl)-N1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 722078
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CCC(C(=O)NCc2occc2)CC1)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H25N3O4/c1-14-11-16-12-17(4-5-19(16)28-14)23-21(26)24-8-6-15(7-9-24)20(25)22-13-18-3-2-10-27-18/h2-5,10,12,14-15H,6-9,11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: HQBVEBOKXSRDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-2-ylmethyl)-N1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(furan-2-ylmethyl)-N1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide
• 别名: N~4~-(2-furylmethyl)-N~1~-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.336577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8981189
• LogD (pH = 7.4): 1.8981185
• Log P: 1.8981189
• 摩尔折射率: 105.687 cm^3
• 极化性: 39.754234 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.22
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4