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

• ChemBase编号: 437586
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c1(c2c(ccc1C)cccc2)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C20H26N2O/c1-15-9-10-18-7-3-4-8-19(18)20(15)14-22-11-5-6-17(13-22)12-21-16(2)23/h3-4,7-10,17H,5-6,11-14H2,1-2H3,(H,21,23)
• InChIKey: CFOUIWMYGRZAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.284164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.47246268
• LogD (pH = 7.4): 0.6740059
• Log P: 2.9497225
• 摩尔折射率: 95.6369 cm^3
• 极化性: 38.251923 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4