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

• ChemBase编号: 823203
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC)c1cscc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C21H23N3O4S/c1-26-16-2-4-17(5-3-16)27-18-8-11-24(12-9-18)20(25)7-6-19-22-23-21(28-19)15-10-13-29-14-15/h2-5,10,13-14,18H,6-9,11-12H2,1H3
• InChIKey: BKHZGEVVDSVJQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8427745
• LogD (pH = 7.4): 1.8427746
• Log P: 1.8427746
• 摩尔折射率: 120.588 cm^3
• 极化性: 42.425587 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -4.33
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6