2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane

• ChemBase编号: 620108
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(oc(nn1)CCC)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H28N4O2/c1-2-7-15-17-18-16(22-15)20-10-6-11-21-14(13-20)12-19-8-4-3-5-9-19/h14H,2-13H2,1H3
• InChIKey: MHRGFCBECVNWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane
• 别名: 2-(piperidin-1-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91422004
• LogD (pH = 7.4): 0.85850513
• Log P: 1.7853856
• 摩尔折射率: 88.3253 cm^3
• 极化性: 33.057083 Å^3
• 极化表面积: 54.63 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: 1.53
• LOG S: -1.75
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5