[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 639962
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1c(onc1CN(Cc1sc(cc1)CN1CCCCC1)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H26N4OS/c1-21(13-17-19-18(23-20-17)14-5-6-14)11-15-7-8-16(24-15)12-22-9-3-2-4-10-22/h7-8,14H,2-6,9-13H2,1H3
• InChIKey: WGPQTHREKYFDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29350507
• LogD (pH = 7.4): 2.1369205
• Log P: 3.657029
• 摩尔折射率: 98.5387 cm^3
• 极化性: 37.298912 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.45
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7