1-[(5-ethylfuran-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 604775
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N3O3/c1-2-20-9-10-23(29-20)17-27-14-11-18(12-15-27)24(28)26-19-5-7-21(8-6-19)30-22-4-3-13-25-16-22/h3-10,13,16,18H,2,11-12,14-15,17H2,1H3,(H,26,28)
• InChIKey: KBRGFFAAYWGNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68111616
• LogD (pH = 7.4): 2.4963527
• Log P: 3.4870002
• 摩尔折射率: 117.4084 cm^3
• 极化性: 44.703342 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.72
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6