1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 843019
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(noc1)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ncon1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C18H19N5O2S/c24-18(14-2-1-7-23(8-14)9-17-19-11-25-22-17)21-15-5-3-13(4-6-15)16-10-26-12-20-16/h3-6,10-12,14H,1-2,7-9H2,(H,21,24)
• InChIKey: WFUXDMXCBKIEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6473055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6454271
• LogD (pH = 7.4): 2.4294872
• Log P: 2.4586143
• 摩尔折射率: 101.2053 cm^3
• 极化性: 38.643814 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5