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

• ChemBase编号: 658707
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(Cc2cnccc2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C19H21N5O2S/c25-18(4-3-17-21-22-19(26-17)16-5-11-27-14-16)24-9-7-23(8-10-24)13-15-2-1-6-20-12-15/h1-2,5-6,11-12,14H,3-4,7-10,13H2
• InChIKey: NOHXNMGFLXLSSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2799784
• LogD (pH = 7.4): 0.6574189
• Log P: 0.702155
• 摩尔折射率: 114.6464 cm^3
• 极化性: 39.839485 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 0.18
• LOG S: -2.0
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6