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

• ChemBase编号: 776317
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: c1(c2c(ccc1C)cccc2)CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C21H28N2O/c1-16-9-10-19-7-3-4-8-20(19)21(16)15-23-13-5-6-18(14-23)11-12-22-17(2)24/h3-4,7-10,18H,5-6,11-15H2,1-2H3,(H,22,24)
• InChIKey: GCHQROZGEDFSAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.214998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11303696
• LogD (pH = 7.4): 0.7420759
• Log P: 3.3527346
• 摩尔折射率: 100.3367 cm^3
• 极化性: 40.09888 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5