1-[(5-acetylthiophen-3-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 748905
• 分子式: C22H23N3O2S2
• 平均质量: 425.56692
• 单一同位素质量: 425.12316899
• SMILES: c1(scc(c1)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1)C(=O)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1csc(c1)C(=O)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H23N3O2S2/c1-15(26)21-9-16(12-29-21)11-25-7-5-17(6-8-25)22(27)24-19-4-2-3-18(10-19)20-13-28-14-23-20/h2-4,9-10,12-14,17H,5-8,11H2,1H3,(H,24,27)
• InChIKey: BLSVDFZAFIAGRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8492299
• LogD (pH = 7.4): 3.3583903
• Log P: 3.5844524
• 摩尔折射率: 118.5252 cm^3
• 极化性: 45.925686 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6