1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 681271
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H27N3O3/c30-26(28-21-7-9-22(10-8-21)32-23-4-3-13-27-17-23)24-5-1-2-14-29(24)18-19-6-11-25-20(16-19)12-15-31-25/h3-4,6-11,13,16-17,24H,1-2,5,12,14-15,18H2,(H,28,30)
• InChIKey: AAAFPYOPAKKARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6908245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3281293
• LogD (pH = 7.4): 3.8500965
• Log P: 4.0540824
• 摩尔折射率: 124.7066 cm^3
• 极化性: 47.7864 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6