N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 540645
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc(sc1)C)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H17N5OS/c1-11-19-14(10-23-11)16(22)20-13-4-7-21(8-5-13)15-12(9-17)3-2-6-18-15/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,20,22)
• InChIKey: NSCVDHCXUPBJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.76238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3651464
• LogD (pH = 7.4): 1.3660659
• Log P: 1.3660777
• 摩尔折射率: 89.138 cm^3
• 极化性: 32.905586 Å^3
• 极化表面积: 81.91 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: 1.67
• LOG S: -3.28
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3