2-[2-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 830359
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(c(nns1)C(C)C)CN1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1snnc1C(C)C
• InChI: InChI=1S/C16H24N6OS/c1-11(2)15-13(24-20-19-15)9-21-6-3-12(4-7-21)16-18-5-8-22(16)10-14(17)23/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H2,17,23)
• InChIKey: AFARDPPQQCZDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-(2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.705646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.674505
• LogD (pH = 7.4): 0.5745593
• Log P: 1.1797255
• 摩尔折射率: 94.4709 cm^3
• 极化性: 35.80803 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.16
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6