N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 558039
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(onc1CN(C1CCN(CC1)C)CCc1ccccc1)C1CC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1noc(n1)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-23-12-10-18(11-13-23)24(14-9-16-5-3-2-4-6-16)15-19-21-20(25-22-19)17-7-8-17/h2-6,17-18H,7-15H2,1H3
• InChIKey: DLPOBYFGHKGDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-N-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41674164
• LogD (pH = 7.4): 1.6137075
• Log P: 3.153504
• 摩尔折射率: 101.3861 cm^3
• 极化性: 38.567688 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: 2.5
• LOG S: -2.81
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7