N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 451853
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)c(nns1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1snnc1C)C(=O)N
• InChI: InChI=1S/C17H21N5O2S/c1-10-4-3-7-22(9-10)14-6-5-12(16(18)23)8-13(14)19-17(24)15-11(2)20-21-25-15/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: UNYCBXPHDWZQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.0902448
• LogD (pH = 7.4): 2.0906482
• Log P: 2.091701
• 摩尔折射率: 100.3857 cm^3
• 极化性: 36.004185 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.000685
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 1.76
• LOG S: -3.33
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2