N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 582867
• 分子式: C20H21N5O2S2
• 平均质量: 427.54304
• 单一同位素质量: 427.11366694
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H21N5O2S2/c1-12-21-16(11-28-12)20(27)25-9-4-3-8-17(25)18(26)22-15-7-5-6-14(10-15)19-24-23-13(2)29-19/h5-7,10-11,17H,3-4,8-9H2,1-2H3,(H,22,26)
• InChIKey: BKMWFGCCGVBMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3364253
• LogD (pH = 7.4): 2.336434
• Log P: 2.3364348
• 摩尔折射率: 125.3296 cm^3
• 极化性: 42.83425 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.97
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4