4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 358955
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(noc1C1CCN(Cc2sc(c3n[nH]cc3)cc2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)17-20-18(24-22-17)13-6-9-23(10-7-13)11-14-3-4-16(25-14)15-5-8-19-21-15/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,19,21)
• InChIKey: PNCSLZWYPHNRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2811792
• LogD (pH = 7.4): 3.0728526
• Log P: 4.0137324
• 摩尔折射率: 100.4051 cm^3
• 极化性: 38.667225 Å^3
• 极化表面积: 70.84 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: 2.51
• LOG S: -2.94
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5