6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 477474
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(nc2)c2ccccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2S/c27-20-10-9-17(14-26(20)15-18-8-4-5-11-23-18)21(28)24-12-19-13-25-22(29-19)16-6-2-1-3-7-16/h1-8,11,13,17H,9-10,12,14-15H2,(H,24,28)
• InChIKey: TWBXWBPOOBJWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.04432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9948545
• LogD (pH = 7.4): 2.0125387
• Log P: 2.012769
• 摩尔折射率: 121.2006 cm^3
• 极化性: 43.49302 Å^3
• 极化表面积: 75.19 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: 1.38
• LOG S: -4.27
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6