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

• ChemBase编号: 352996
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c2c(ccc1OC)cccc2)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1ccc2c(c1CN1CCCC(C1)CNC(=O)C)cccc2
• InChI: InChI=1S/C20H26N2O2/c1-15(23)21-12-16-6-5-11-22(13-16)14-19-18-8-4-3-7-17(18)9-10-20(19)24-2/h3-4,7-10,16H,5-6,11-14H2,1-2H3,(H,21,23)
• InChIKey: AMDQGUVPVATUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(2-methoxy-1-naphthyl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.997744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9025207
• LogD (pH = 7.4): 0.7084099
• Log P: 2.27863
• 摩尔折射率: 97.0589 cm^3
• 极化性: 38.964825 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5