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

• ChemBase编号: 562964
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c1(sc(nn1)C(C)C)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C15H22N6OS/c1-10(2)14-18-19-15(23-14)21-6-3-4-11(8-21)13-17-5-7-20(13)9-12(16)22/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H2,16,22)
• InChIKey: DCRPOOKFVULEJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32354397
• LogD (pH = 7.4): 1.1344309
• Log P: 1.2320937
• 摩尔折射率: 90.7744 cm^3
• 极化性: 33.585655 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.66
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5