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

• ChemBase编号: 378707
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(OC)cccc2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1ccccc1OC
• InChI: InChI=1S/C23H30N2O3/c1-27-21-11-9-18(10-12-21)14-23(26)24-15-19-6-5-13-25(16-19)17-20-7-3-4-8-22(20)28-2/h3-4,7-12,19H,5-6,13-17H2,1-2H3,(H,24,26)
• InChIKey: KZZLWLRZDFNVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.9658217
• 摩尔折射率: 111.7938 cm^3
• 极化性: 43.53712 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
• Acid pKa: 15.641712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14533466
• LogD (pH = 7.4): 1.9063892

Provided by Chembridge

• Log P: 2.99
• LOG S: -3.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1