N-[(1-cycloheptylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 850787
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(C(=O)NCC2CN(C3CCCCCC3)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H27N3OS/c21-17(16-11-18-13-22-16)19-10-14-6-5-9-20(12-14)15-7-3-1-2-4-8-15/h11,13-15H,1-10,12H2,(H,19,21)
• InChIKey: VIJXJUXBOGJGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cycloheptylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1-cycloheptylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-[(1-cycloheptylpiperidin-3-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.628147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8640482
• LogD (pH = 7.4): -0.12300914
• Log P: 2.611597
• 摩尔折射率: 90.8111 cm^3
• 极化性: 34.96796 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4