2,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 767148
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2cnccc2)nc(sc1C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nc(sc1C)C)Cc1cccnc1
• InChI: InChI=1S/C18H24N4OS/c1-13-17(20-14(2)24-13)18(23)22(12-15-5-4-8-19-11-15)16-6-9-21(3)10-7-16/h4-5,8,11,16H,6-7,9-10,12H2,1-3H3
• InChIKey: KGENXUNLRDPQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2037092
• LogD (pH = 7.4): 0.62822753
• Log P: 1.6184137
• 摩尔折射率: 97.17 cm^3
• 极化性: 36.858295 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4