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

• ChemBase编号: 445212
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(Cc2c3c(ccc2C)cccc3)C(CC(=O)N)CCCC1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C19H24N2O/c1-14-9-10-15-6-2-3-8-17(15)18(14)13-21-11-5-4-7-16(21)12-19(20)22/h2-3,6,8-10,16H,4-5,7,11-13H2,1H3,(H2,20,22)
• InChIKey: QJLGFQBFQMLGIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.757214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24126202
• LogD (pH = 7.4): 0.48133776
• Log P: 3.2357273
• 摩尔折射率: 90.5105 cm^3
• 极化性: 36.404972 Å^3
• 极化表面积: 46.33 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: 2.94
• LOG S: -3.87
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4