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

• ChemBase编号: 395172
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H25N3O3/c1-17-4-7-22(28-17)16-26-13-10-18(11-14-26)23(27)25-19-5-8-20(9-6-19)29-21-3-2-12-24-15-21/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,27)
• InChIKey: SCYLVEJNGJVJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-methyl-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): 0.098604105
• LogD (pH = 7.4): 1.9065746
• Log P: 2.9644778
• 摩尔折射率: 112.8844 cm^3
• 极化性: 42.862354 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: 3.28
• LOG S: -4.38
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6