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

• ChemBase编号: 579796
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H25N5OS/c1-2-21-23-11-16(12-24-21)13-27-8-6-17(7-9-27)22(28)26-19-5-3-4-18(10-19)20-14-29-15-25-20/h3-5,10-12,14-15,17H,2,6-9,13H2,1H3,(H,26,28)
• InChIKey: KOQDDAVYGGDUDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0570879
• LogD (pH = 7.4): 2.7793345
• Log P: 3.2822113
• 摩尔折射率: 117.1481 cm^3
• 极化性: 45.342686 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5