dimethyl[(3-methylphenyl)({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl})methyl]amine

• ChemBase编号: 361102
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H28N4O/c1-14-6-5-7-16(12-14)18(22(2)3)19-20-17(21-24-19)13-15-8-10-23(4)11-9-15/h5-7,12,15,18H,8-11,13H2,1-4H3
• InChIKey: CYHBIJYJPRDCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(3-methylphenyl)({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl})methyl]amine
• IUPAC传统名: dimethyl[(3-methylphenyl)({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl})methyl]amine
• 别名: N,N-dimethyl-1-(3-methylphenyl)-1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8300633
• LogD (pH = 7.4): 1.905691
• Log P: 3.4200566
• 摩尔折射率: 98.8687 cm^3
• 极化性: 37.45038 Å^3
• 极化表面积: 45.4 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: 3.2
• LOG S: -3.32
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5