1-[(5-ethylfuran-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 477954
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-2-20-9-10-22(29-20)17-27-14-12-18(13-15-27)24(28)26-19-8-11-23(25-16-19)30-21-6-4-3-5-7-21/h3-11,16,18H,2,12-15,17H2,1H3,(H,26,28)
• InChIKey: RSXXTOHSWYNGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3465546
• LogD (pH = 7.4): 3.1171684
• Log P: 4.0814576
• 摩尔折射率: 117.7219 cm^3
• 极化性: 44.707844 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: 4.64
• LOG S: -5.38
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6