1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 625997
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cc4c(OCC4)cc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H28N4O2/c1-18-26-11-13-29(18)23-7-5-22(6-8-23)27-25(30)21-3-2-12-28(17-21)16-19-4-9-24-20(15-19)10-14-31-24/h4-9,11,13,15,21H,2-3,10,12,14,16-17H2,1H3,(H,27,30)
• InChIKey: XDWZQSFXSXZQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66519475
• LogD (pH = 7.4): 1.8377162
• Log P: 3.346409
• 摩尔折射率: 133.2678 cm^3
• 极化性: 47.212772 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.37
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5