[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[1-(propan-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 707004
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1c(noc1C1CCC1)CN(CC1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCN(Cc1noc(n1)C1CCC1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-4-21(12-15-8-10-22(11-9-15)14(2)3)13-17-19-18(23-20-17)16-6-5-7-16/h14-16H,4-13H2,1-3H3
• InChIKey: BTTBQYVIOLWMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[1-(propan-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(1-isopropylpiperidin-4-yl)methyl]amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(1-isopropylpiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6451097
• LogD (pH = 7.4): 0.680151
• Log P: 3.1119497
• 摩尔折射率: 95.3535 cm^3
• 极化性: 36.414257 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: 2.97
• LOG S: -3.06
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7