1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one

• ChemBase编号: 419133
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: o1c(nnc1SCCC(=O)N1CCC(c2ncc[nH]2)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C18H20N6O2S/c25-15(24-10-3-13(4-11-24)16-20-8-9-21-16)5-12-27-18-23-22-17(26-18)14-1-6-19-7-2-14/h1-2,6-9,13H,3-5,10-12H2,(H,20,21)
• InChIKey: JTZPLWVQABFJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• 别名: 4-[5-({3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}thio)-1,3,4-oxadiazol-2-yl]pyridine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16845925
• LogD (pH = 7.4): 0.55492336
• Log P: 0.60017496
• 摩尔折射率: 113.801 cm^3
• 极化性: 39.556675 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6