1-[4-(pyridin-4-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 625686
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(CC1)c1ccncc1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C19H20N4O2S/c24-18(2-1-17-21-22-19(25-17)16-7-12-26-13-16)23-10-5-15(6-11-23)14-3-8-20-9-4-14/h3-4,7-9,12-13,15H,1-2,5-6,10-11H2
• InChIKey: NQAYEGKMKVRLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-(1-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2866099
• LogD (pH = 7.4): 1.4000356
• Log P: 1.4017515
• 摩尔折射率: 110.7693 cm^3
• 极化性: 38.311745 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -4.24
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5