N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 409412
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(Cc2cc(c(cc2)C)C)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H32N2O3/c1-18-10-11-20(13-19(18)2)15-26-12-6-7-21(16-26)14-25-24(27)17-29-23-9-5-4-8-22(23)28-3/h4-5,8-11,13,21H,6-7,12,14-17H2,1-3H3,(H,25,27)
• InChIKey: ZONYGPOXSIDLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• 别名: N-{[1-(3,4-dimethylbenzyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.218734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61911875
• LogD (pH = 7.4): 2.2001882
• Log P: 3.8328996
• 摩尔折射率: 116.6532 cm^3
• 极化性: 45.22921 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7