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

• ChemBase编号: 745226
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)CC=C)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N2O/c1-4-6-17(20)19-10-5-7-16(12-19)18-15-9-8-13(2)14(3)11-15/h4,8-9,11,16,18H,1,5-7,10,12H2,2-3H3
• InChIKey: WNSUUMBMGIWMLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.882553
• LogD (pH = 7.4): 3.0229657
• Log P: 3.0250866
• 摩尔折射率: 85.1077 cm^3
• 极化性: 31.81967 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4