N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 423568
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1cc(c2nnc(o2)C)ccc1OC
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cc(ccc1OC)c1nnc(o1)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-20-21-17(25-12)14-6-7-16(24-2)15(9-14)19-18(23)22-8-4-5-13(10-22)11-26-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,23)
• InChIKey: ZIPCXCBOLOBLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.710353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7549615
• LogD (pH = 7.4): 1.7549417
• Log P: 1.7549618
• 摩尔折射率: 115.4453 cm^3
• 极化性: 39.412537 Å^3
• 极化表面积: 80.49 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: 1.11
• LOG S: -2.89
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5