4-(1,2,4-oxadiazol-3-yl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 787409
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(noc1)C1CCN(Cc2scc(c2)CN2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H24N4OS/c1-2-6-20(5-1)10-14-9-16(23-12-14)11-21-7-3-15(4-8-21)17-18-13-22-19-17/h9,12-13,15H,1-8,10-11H2
• InChIKey: LSZNSFLFTYKKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,4-oxadiazol-3-yl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-(1,2,4-oxadiazol-3-yl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 4-(1,2,4-oxadiazol-3-yl)-1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7286425
• LogD (pH = 7.4): 0.6819495
• Log P: 2.6439514
• 摩尔折射率: 94.611 cm^3
• 极化性: 35.459793 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 1.19
• LOG S: -1.63
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5