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

• ChemBase编号: 378947
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2cc(ccc2)C)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H30N2O3/c1-18-7-5-8-19(13-18)15-25-12-6-9-20(16-25)14-24-23(26)17-28-22-11-4-3-10-21(22)27-2/h3-5,7-8,10-11,13,20H,6,9,12,14-17H2,1-2H3,(H,24,26)
• InChIKey: VIZPSYIAIJDPPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09028668
• LogD (pH = 7.4): 1.6554782
• Log P: 3.3194783
• 摩尔折射率: 111.612 cm^3
• 极化性: 43.464046 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: 3.52
• LOG S: -3.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7