2-(4-chloro-2-methylphenoxy)-1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 754514
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C22H27ClN2O4/c1-15-11-16(23)6-8-19(15)29-14-22(26)25-10-4-5-18(13-25)24-17-7-9-20(27-2)21(12-17)28-3/h6-9,11-12,18,24H,4-5,10,13-14H2,1-3H3
• InChIKey: UJEUFJHJJLPGJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.571762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3036208
• LogD (pH = 7.4): 3.4734921
• Log P: 3.4761546
• 摩尔折射率: 114.4878 cm^3
• 极化性: 43.791008 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -4.87
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5