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

• ChemBase编号: 355901
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5OS/c1-3-13-16(25-22-21-13)18(24)23-9-5-7-12(10-23)17-19-14-8-4-6-11(2)15(14)20-17/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: QKISOQXPCGUJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-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): 2.8309455
• LogD (pH = 7.4): 3.1658695
• Log P: 3.1726751
• 摩尔折射率: 98.2649 cm^3
• 极化性: 37.862434 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3