N1-(2-methyl-1-benzofuran-7-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 511438
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)Nc2c3oc(cc3ccc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)N)N1CCCCC1)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C21H28N4O3/c1-15-14-16-6-5-7-17(18(16)28-15)23-20(27)24-12-8-21(9-13-24,19(22)26)25-10-3-2-4-11-25/h5-7,14H,2-4,8-13H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: SGEQTPQHRWHESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(2-methyl-1-benzofuran-7-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(2-methyl-1-benzofuran-7-yl)-4-(piperidin-1-yl)piperidine-1,4-dicarboxamide
• 别名: N~1~'-(2-methyl-1-benzofuran-7-yl)-1,4'-bipiperidine-1',4'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.471863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0640829
• LogD (pH = 7.4): 0.7055114
• Log P: 1.4598076
• 摩尔折射率: 108.9216 cm^3
• 极化性: 42.17891 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.87
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 3