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

• ChemBase编号: 692608
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)C#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O/c1-17-10-12-20(15-18(17)2)23-21-9-6-14-24(16-21)22(25)13-11-19-7-4-3-5-8-19/h3-5,7-8,10,12,15,21,23H,6,9,14,16H2,1-2H3
• InChIKey: LDTVVHINXIKGOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.432825
• LogD (pH = 7.4): 4.5576696
• Log P: 4.55952
• 摩尔折射率: 101.6403 cm^3
• 极化性: 38.71914 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: 4.51
• LOG S: -6.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4