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

• ChemBase编号: 826279
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N2O3/c1-16-10-11-18(13-17(16)2)23-19-7-6-12-24(14-19)22(25)15-27-21-9-5-4-8-20(21)26-3/h4-5,8-11,13,19,23H,6-7,12,14-15H2,1-3H3
• InChIKey: FMPRBJHZGSPPHQ-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-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-(2-methoxyphenoxy)ethanone
• 别名: N-(3,4-dimethylphenyl)-1-[(2-methoxyphenoxy)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.567783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4028459
• LogD (pH = 7.4): 3.5411193
• Log P: 3.5432024
• 摩尔折射率: 108.261 cm^3
• 极化性: 41.157097 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5