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

• ChemBase编号: 444422
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1C1CCN(Cc2occc2)CC1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O3/c1-2-15(23-9-1)12-20-5-3-14(4-6-20)17-18-16(19-24-17)13-21-7-10-22-11-8-21/h1-2,9,14H,3-8,10-13H2
• InChIKey: OQTCCJXQXHKFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(2-furylmethyl)-4-piperidinyl]-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): -0.9687151
• LogD (pH = 7.4): 0.78016555
• Log P: 1.317034
• 摩尔折射率: 90.9725 cm^3
• 极化性: 34.394695 Å^3
• 极化表面积: 67.77 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: 7
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.38
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5