methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl][3-(piperidin-1-yl)propyl]amine

• ChemBase编号: 391852
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1CN(CCCN1CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCCN1CCCCC1
• InChI: InChI=1S/C18H26N4O/c1-21(11-8-14-22-12-6-3-7-13-22)15-17-19-18(20-23-17)16-9-4-2-5-10-16/h2,4-5,9-10H,3,6-8,11-15H2,1H3
• InChIKey: KOVLSCYWTYNAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl][3-(piperidin-1-yl)propyl]amine
• IUPAC传统名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl][3-(piperidin-1-yl)propyl]amine
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-piperidinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9621445
• LogD (pH = 7.4): 0.88655025
• Log P: 3.1165783
• 摩尔折射率: 104.9814 cm^3
• 极化性: 36.46382 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: 3.27
• LOG S: -1.46
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7