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

• ChemBase编号: 624973
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CCC(=O)N1CC(Cn2cncc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c26-18(25-10-1-2-15(13-25)12-24-11-9-21-14-24)4-3-17-22-19(23-27-17)16-5-7-20-8-6-16/h5-9,11,14-15H,1-4,10,12-13H2
• InChIKey: GBNYDBFORBCVES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2983543
• LogD (pH = 7.4): 0.87339
• Log P: 0.949132
• 摩尔折射率: 110.9696 cm^3
• 极化性: 38.30134 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6