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

• ChemBase编号: 598220
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1C1CCN(C(=O)CCc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-19(9-8-16-5-4-12-22-15-16)25-13-10-18(11-14-25)21-23-20(24-27-21)17-6-2-1-3-7-17/h1-7,12,15,18H,8-11,13-14H2
• InChIKey: RNNNPAXDEQHFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]propyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9941847
• LogD (pH = 7.4): 3.0854993
• Log P: 3.0868309
• 摩尔折射率: 113.6894 cm^3
• 极化性: 39.61869 Å^3
• 极化表面积: 72.12 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: 3.01
• LOG S: -3.11
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5