1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 465990
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(CC(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cc1nonc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-6-7-15(9-13(12)2)19-16-5-4-8-22(11-16)18(23)10-17-14(3)20-24-21-17/h6-7,9,16,19H,4-5,8,10-11H2,1-3H3
• InChIKey: NCCREFDYOVYRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: N-(3,4-dimethylphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9707031
• LogD (pH = 7.4): 2.1220582
• Log P: 2.1243758
• 摩尔折射率: 95.1477 cm^3
• 极化性: 34.85025 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.12
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4