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

• ChemBase编号: 689185
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2nc(no2)C(C)C)CC1)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)16-21-18(26-22-16)15-6-9-23(10-7-15)19(25)14(5)24-11-8-20-17(24)13(3)4/h8,11-15H,6-7,9-10H2,1-5H3
• InChIKey: NLKYBAHURXVGPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0931516
• LogD (pH = 7.4): 2.9828343
• Log P: 3.118548
• 摩尔折射率: 100.4245 cm^3
• 极化性: 37.973457 Å^3
• 极化表面积: 77.05 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: 1.48
• LOG S: -3.08
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5