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

• ChemBase编号: 793830
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)CCc2nc(sc2)N)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)CCc1csc(n1)N
• InChI: InChI=1S/C16H23N5O2S/c1-10(2)14-19-15(23-20-14)11-4-3-7-21(8-11)13(22)6-5-12-9-24-16(17)18-12/h9-11H,3-8H2,1-2H3,(H2,17,18)
• InChIKey: KHZJPTBBSJWSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
• 别名: 4-{3-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1680677
• LogD (pH = 7.4): 2.2289257
• Log P: 2.229762
• 摩尔折射率: 93.0653 cm^3
• 极化性: 34.684914 Å^3
• 极化表面积: 98.14 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: 1
• Log P: 0.5
• LOG S: -4.09
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4