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

• ChemBase编号: 651110
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: C(=O)(N1CCC(c2ncncc2C)CC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C20H21N5OS/c1-14-10-21-12-22-19(14)15-5-7-25(8-6-15)20(26)24-17-4-2-3-16(9-17)18-11-27-13-23-18/h2-4,9-13,15H,5-8H2,1H3,(H,24,26)
• InChIKey: KAIUKXYQUTYRBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.194363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0075235
• LogD (pH = 7.4): 3.0076127
• Log P: 3.0076146
• 摩尔折射率: 107.4569 cm^3
• 极化性: 41.267544 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.91
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3