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

• ChemBase编号: 739949
• 分子式: C19H20N6O2S2
• 平均质量: 428.5311
• 单一同位素质量: 428.10891591
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CC2)c(nns1)C
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H20N6O2S2/c1-11-16(29-24-21-11)19(27)25-8-6-13(7-9-25)17(26)20-15-5-3-4-14(10-15)18-23-22-12(2)28-18/h3-5,10,13H,6-9H2,1-2H3,(H,20,26)
• InChIKey: QVOULURIJBACCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5540724
• LogD (pH = 7.4): 1.5540788
• Log P: 1.554079
• 摩尔折射率: 125.1361 cm^3
• 极化性: 42.02734 Å^3
• 极化表面积: 100.97 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: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -5.66
• 极化表面积: 100.97 Å^2
• 可自由旋转的化学键: 4