5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase编号: 723416
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(C(=O)C2CN(Cc3cc4c(nsn4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H19N5OS/c1-21-8-6-18-17(21)16(23)13-3-2-7-22(11-13)10-12-4-5-14-15(9-12)20-24-19-14/h4-6,8-9,13H,2-3,7,10-11H2,1H3
• InChIKey: TZGCYTNRBPUXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC传统名: 5-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}-2,1,3-benzothiadiazole
• 别名: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794359
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7651474
• LogD (pH = 7.4): 2.2905354
• Log P: 2.5242796
• 摩尔折射率: 94.4568 cm^3
• 极化性: 36.709587 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.55
• LOG S: -2.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4