4-({5-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 380790
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1CC1CCN(CC1)CCC)CN1CCOCC1
• Canonical SMILES: CCCN1CCC(CC1)Cc1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H28N4O2/c1-2-5-19-6-3-14(4-7-19)12-16-17-15(18-22-16)13-20-8-10-21-11-9-20/h14H,2-13H2,1H3
• InChIKey: FOLMJYIIHBIHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[(1-propyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8471354
• LogD (pH = 7.4): -0.29709378
• Log P: 1.5700985
• 摩尔折射率: 87.8167 cm^3
• 极化性: 33.43568 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.83
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6