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

• ChemBase编号: 614491
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C23H30N2O3/c1-18-8-3-4-10-20(18)16-25-13-7-9-19(15-25)14-24-23(26)17-28-22-12-6-5-11-21(22)27-2/h3-6,8,10-12,19H,7,9,13-17H2,1-2H3,(H,24,26)
• InChIKey: HFPLCSQVYPXDEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020764261
• LogD (pH = 7.4): 1.4952731
• Log P: 3.3194783
• 摩尔折射率: 111.612 cm^3
• 极化性: 43.46427 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: 3.48
• LOG S: -3.24
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7