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

• ChemBase编号: 784207
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c(noc1CN1CC(N(CCc2ccccc2)C)CCC1)c1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1onc(n1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-26(16-14-19-9-4-2-5-10-19)21-13-8-15-27(17-21)18-22-24-23(25-28-22)20-11-6-3-7-12-20/h2-7,9-12,21H,8,13-18H2,1H3
• InChIKey: XXJGUQKDRIMAEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1415305
• LogD (pH = 7.4): 2.462218
• Log P: 4.6841345
• 摩尔折射率: 124.5528 cm^3
• 极化性: 44.161983 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: 4.41
• LOG S: -2.92
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7