3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 430787
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6OS/c1-11-21-22-16(25-11)20-17(24)23-8-4-5-12(10-23)9-15-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,18,19)(H,20,22,24)
• InChIKey: HDQQLPBOMSAVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• 别名: 3-(1H-benzimidazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.293791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6175816
• LogD (pH = 7.4): 1.8481591
• Log P: 1.8527039
• 摩尔折射率: 98.2818 cm^3
• 极化性: 37.42733 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3