5-[5-(1-cyclohexanecarbonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 639126
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(onc1C1=CCCN(C1)C)C1N(C(=O)C2CCCCC2)CCC1
• Canonical SMILES: CN1CCC=C(C1)c1noc(n1)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-22-11-5-9-15(13-22)17-20-18(25-21-17)16-10-6-12-23(16)19(24)14-7-3-2-4-8-14/h9,14,16H,2-8,10-13H2,1H3
• InChIKey: KQOGYTOVKJWZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1-cyclohexanecarbonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 3-[5-(1-cyclohexanecarbonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-1-methyl-5,6-dihydro-2H-pyridine
• 别名: 5-{5-[1-(cyclohexylcarbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}-1-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3086841
• LogD (pH = 7.4): 2.7597485
• Log P: 2.9474206
• 摩尔折射率: 98.3761 cm^3
• 极化性: 37.133137 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3