1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 523953
• 分子式: C25H23FN4O2
• 平均质量: 430.4741232
• 单一同位素质量: 430.18050422
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H23FN4O2/c26-20-7-5-17(6-8-20)18-11-13-30(14-12-18)25(31)10-9-23-28-29-24(32-23)15-19-16-27-22-4-2-1-3-21(19)22/h1-8,11,16,27H,9-10,12-15H2
• InChIKey: OQPHQVNZPKDOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 3-[(5-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9021413
• LogD (pH = 7.4): 2.9021416
• Log P: 2.9021416
• 摩尔折射率: 121.8803 cm^3
• 极化性: 46.275566 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -6.87
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6