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

• ChemBase编号: 428334
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(C1CCCCN1Cc1csc(c1)C(=O)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c1-17(28)22-13-18(16-31-22)15-27-12-6-5-9-21(27)24(29)26-19-10-11-23(25-14-19)30-20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,16,21H,5-6,9,12,15H2,1H3,(H,26,29)
• InChIKey: COADXGQLFKWAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.360294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8241916
• LogD (pH = 7.4): 4.2282543
• Log P: 4.236851
• 摩尔折射率: 122.54 cm^3
• 极化性: 46.643105 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: 4.77
• LOG S: -4.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7