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

• ChemBase编号: 719331
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C(=O)C(C)(C)C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H28N2O/c1-13-8-9-15(11-14(13)2)19-16-7-6-10-20(12-16)17(21)18(3,4)5/h8-9,11,16,19H,6-7,10,12H2,1-5H3
• InChIKey: LKAWXYXMOSMQGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 1
• Log P: 3.55

JChem

• 摩尔折射率: 89.5381 cm^3
• 极化性: 33.902184 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
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8407376
• LogD (pH = 7.4): 3.9813814
• Log P: 3.9835064