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

• ChemBase编号: 864025
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H28N2O3/c1-16-6-9-20(13-17(16)2)24-21-5-4-12-25(14-21)23(27)15-28-22-10-7-19(8-11-22)18(3)26/h6-11,13,21,24H,4-5,12,14-15H2,1-3H3
• InChIKey: QTIYWBKVZLQYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-2-oxoethoxy)phenyl]ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.85

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.09162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1181645
• LogD (pH = 7.4): 3.256438
• Log P: 3.2585213
• 摩尔折射率: 112.2006 cm^3
• 极化性: 42.37155 Å^3
• 极化表面积: 58.64 Å^2