3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 584996
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(onc1CC1CCN(CCC(=O)Nc2nccs2)CC1)C1CC1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H23N5O2S/c23-15(20-17-18-6-10-25-17)5-9-22-7-3-12(4-8-22)11-14-19-16(24-21-14)13-1-2-13/h6,10,12-13H,1-5,7-9,11H2,(H,18,20,23)
• InChIKey: JNIDJEMPRJBINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.77102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50780016
• LogD (pH = 7.4): 1.2796726
• Log P: 2.3216407
• 摩尔折射率: 97.1828 cm^3
• 极化性: 36.104374 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7