N-[(2-methoxyphenyl)methyl]-2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 438547
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C2CN(CC(=O)NCc3c(OC)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H26N4O2/c1-22-11-9-20-19(22)16-7-5-10-23(13-16)14-18(24)21-12-15-6-3-4-8-17(15)25-2/h3-4,6,8-9,11,16H,5,7,10,12-14H2,1-2H3,(H,21,24)
• InChIKey: LZOZSGXTCKZDDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.240131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0425351
• LogD (pH = 7.4): 0.9829655
• Log P: 1.3055685
• 摩尔折射率: 97.8018 cm^3
• 极化性: 37.67223 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6