1-(3-phenylpiperidin-1-yl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 724084
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1nc(oc1CCC(=O)N1CC(c2ccccc2)CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-25(28-18-8-14-22(19-28)21-12-5-2-6-13-21)17-16-24-27-26-23(30-24)15-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-13,22H,7-8,11,14-19H2
• InChIKey: KKPOJOSLNRZQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpiperidin-1-yl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(3-phenylpiperidin-1-yl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 3-phenyl-1-{3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7387073
• LogD (pH = 7.4): 3.7387073
• Log P: 3.7387073
• 摩尔折射率: 119.0064 cm^3
• 极化性: 45.205376 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -6.31
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8