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

• ChemBase编号: 374641
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H30N2O4/c1-18(27)21-9-5-7-19(13-21)15-26-12-6-8-20(16-26)14-25-24(28)17-30-23-11-4-3-10-22(23)29-2/h3-5,7,9-11,13,20H,6,8,12,14-17H2,1-2H3,(H,25,28)
• InChIKey: UDELWFJCDJEDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14320488
• LogD (pH = 7.4): 1.8596672
• Log P: 2.3637042
• 摩尔折射率: 116.9736 cm^3
• 极化性: 45.42889 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8