2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 764416
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(noc1C1CN(C(=O)Cc2nc(sc2)C)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)c1cccnc1)Cc1csc(n1)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-20-15(11-26-12)8-16(24)23-7-3-5-14(10-23)18-21-17(22-25-18)13-4-2-6-19-9-13/h2,4,6,9,11,14H,3,5,7-8,10H2,1H3
• InChIKey: KUXJNLYFPKFCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 3-(5-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}-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): 1.9846705
• LogD (pH = 7.4): 1.9917326
• Log P: 1.9918232
• 摩尔折射率: 108.2115 cm^3
• 极化性: 37.36395 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4