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

• ChemBase编号: 635498
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c1(scc(c1)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)C(=O)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1csc(c1)C(=O)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c1-17(28)22-13-18(16-31-22)15-27-11-9-19(10-12-27)24(29)26-20-7-8-23(25-14-20)30-21-5-3-2-4-6-21/h2-8,13-14,16,19H,9-12,15H2,1H3,(H,26,29)
• InChIKey: LOZNIKFNEIKWKT-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-4-carboxamide
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.886246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0478315
• LogD (pH = 7.4): 3.5491512
• Log P: 3.7696564
• 摩尔折射率: 122.95 cm^3
• 极化性: 46.64321 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: 3.65
• LOG S: -4.99
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7