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

• ChemBase编号: 313531
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N2O3/c1-16-6-7-18(13-17(16)2)23-19-5-4-12-24(14-19)22(25)15-27-21-10-8-20(26-3)9-11-21/h6-11,13,19,23H,4-5,12,14-15H2,1-3H3
• InChIKey: RJPXMLJBMSCPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.57222
• 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: 41.154636 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: 4.59
• LOG S: -4.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5