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

• ChemBase编号: 491854
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C(=O)(C1CN(Cc2oc(cc2)CC)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H27N3O3/c1-2-19-11-12-21(29-19)17-27-14-6-7-18(16-27)24(28)26-22-9-3-4-10-23(22)30-20-8-5-13-25-15-20/h3-5,8-13,15,18H,2,6-7,14,16-17H2,1H3,(H,26,28)
• InChIKey: OBIHZOWRCAFMQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7619226
• LogD (pH = 7.4): 2.566462
• Log P: 3.6429076
• 摩尔折射率: 117.2544 cm^3
• 极化性: 44.705257 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: 4.03
• LOG S: -4.81
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6