3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 584597
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)C2CN(C(=O)CCc3c(ncs3)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1scnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-14(24-11-19-12)5-6-15(22)21-8-3-4-13(10-21)16(23)17-18-7-9-20(17)2/h7,9,11,13H,3-6,8,10H2,1-2H3
• InChIKey: XYNORZCEIYBVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.694251
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0680583
• LogD (pH = 7.4): 1.0843701
• Log P: 1.0845827
• 摩尔折射率: 92.6939 cm^3
• 极化性: 35.19822 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.25
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5