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

• ChemBase编号: 461296
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: n1c(csc1CN(C(=O)C1CCN(C(=O)COC)CC1)C)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3S/c1-22(12-18-21-17(14-27-18)15-6-4-3-5-7-15)20(25)16-8-10-23(11-9-16)19(24)13-26-2/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: FIIKQEOJXSDXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.445952
• LogD (pH = 7.4): 1.4459702
• Log P: 1.4459704
• 摩尔折射率: 104.6224 cm^3
• 极化性: 41.689514 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.88
• LOG S: -3.63
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6