1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 849586
• 分子式: C21H23N3OS2
• 平均质量: 397.55682
• 单一同位素质量: 397.12825437
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(s1)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H23N3OS2/c1-15-5-6-19(27-15)12-24-9-7-16(8-10-24)21(25)23-18-4-2-3-17(11-18)20-13-26-14-22-20/h2-6,11,13-14,16H,7-10,12H2,1H3,(H,23,25)
• InChIKey: MGJGRPFSWUFVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-methyl-2-thienyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.064698
• Log P: 4.6726656
• 摩尔折射率: 113.1787 cm^3
• 极化性: 43.937504 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.790934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4714427

Provided by Chembridge

• Log P: 3.77
• LOG S: -5.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1