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

• ChemBase编号: 352619
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(oc(c(c1)C)C)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1oc(c(c1)C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-17-14-22(29-18(17)2)16-27-12-10-19(11-13-27)24(28)26-20-8-9-23(25-15-20)30-21-6-4-3-5-7-21/h3-9,14-15,19H,10-13,16H2,1-2H3,(H,26,28)
• InChIKey: XTBSDGXBPFEXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.890356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2251095
• LogD (pH = 7.4): 2.9817872
• Log P: 4.0723567
• 摩尔折射率: 118.2391 cm^3
• 极化性: 44.629887 Å^3
• 极化表面积: 67.6 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: 4.56
• LOG S: -5.52
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6