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

• ChemBase编号: 518350
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(C1CCCCN1Cc1csc(c1)C(=O)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3S/c1-17(28)23-13-18(16-31-23)15-27-12-3-2-6-22(27)24(29)26-19-7-9-20(10-8-19)30-21-5-4-11-25-14-21/h4-5,7-11,13-14,16,22H,2-3,6,12,15H2,1H3,(H,26,29)
• InChIKey: HWSGRAOFRUWQNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0491514
• LogD (pH = 7.4): 3.6282
• Log P: 3.6423938
• 摩尔折射率: 122.2265 cm^3
• 极化性: 46.638626 Å^3
• 极化表面积: 71.53 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: 3.94
• LOG S: -4.24
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7