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

• ChemBase编号: 690250
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(C(=O)NCCC2CN(Cc3n(ccn3)C)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C16H23N5OS/c1-20-8-6-18-15(20)11-21-7-2-3-13(10-21)4-5-19-16(22)14-9-17-12-23-14/h6,8-9,12-13H,2-5,7,10-11H2,1H3,(H,19,22)
• InChIKey: QPCBZISVHGNGNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.630831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3291324
• LogD (pH = 7.4): 0.2489272
• Log P: 0.6736155
• 摩尔折射率: 91.6868 cm^3
• 极化性: 34.68079 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.11
• LOG S: -3.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6