N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 537768
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(C(=O)NCCC2CN(Cc3nc([nH]c3)C)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H23N5OS/c1-12-19-7-14(20-12)10-21-6-2-3-13(9-21)4-5-18-16(22)15-8-17-11-23-15/h7-8,11,13H,2-6,9-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: OGWVIDHGGPQWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.56854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7720265
• LogD (pH = 7.4): -0.14037319
• Log P: 0.5813096
• 摩尔折射率: 91.3816 cm^3
• 极化性: 34.683422 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.85
• LOG S: -2.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6