1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-methylbut-2-en-1-one

• ChemBase编号: 754452
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)C=C(C)C
• Canonical SMILES: CC(=CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)10-18(21)20-9-5-6-17(12-20)19-16-8-7-14(3)15(4)11-16/h7-8,10-11,17,19H,5-6,9,12H2,1-4H3
• InChIKey: VFPQTHWJZXTJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-methylbut-2-en-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-methylbut-2-en-1-one
• 别名: N-(3,4-dimethylphenyl)-1-(3-methyl-2-butenoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4372568
• LogD (pH = 7.4): 3.5683029
• Log P: 3.5702593
• 摩尔折射率: 90.4389 cm^3
• 极化性: 33.664566 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3