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

• ChemBase编号: 343997
• 分子式: C18H18ClN5O2S
• 平均质量: 403.88582
• 单一同位素质量: 403.08697352
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1)c1cscc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C18H18ClN5O2S/c19-14-1-2-15(20-11-14)23-6-8-24(9-7-23)17(25)4-3-16-21-22-18(26-16)13-5-10-27-12-13/h1-2,5,10-12H,3-4,6-9H2
• InChIKey: WHGITOCJYQDWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-(5-chloro-2-pyridinyl)-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): 2.0350926
• LogD (pH = 7.4): 2.0668826
• Log P: 2.0673044
• 摩尔折射率: 115.6506 cm^3
• 极化性: 39.54886 Å^3
• 极化表面积: 75.36 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: 0.19
• LOG S: -5.0
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5