4-methyl-2-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 645159
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5OS/c1-3-6-15-17(26-23-22-15)19(25)24-10-5-8-13(11-24)18-20-14-9-4-7-12(2)16(14)21-18/h4,7,9,13H,3,5-6,8,10-11H2,1-2H3,(H,20,21)
• InChIKey: VHEVCHDIZWKYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2755141
• LogD (pH = 7.4): 3.610438
• Log P: 3.617244
• 摩尔折射率: 102.8659 cm^3
• 极化性: 39.701797 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4