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

• ChemBase编号: 720806
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c2c(ccc1O)cccc2)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C19H24N2O2/c1-14(22)20-11-15-5-4-10-21(12-15)13-18-17-7-3-2-6-16(17)8-9-19(18)23/h2-3,6-9,15,23H,4-5,10-13H2,1H3,(H,20,22)
• InChIKey: PWOCUWNPESSMBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.8318567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.139991
• LogD (pH = 7.4): 0.24799864
• Log P: 0.77157724
• 摩尔折射率: 92.5766 cm^3
• 极化性: 37.0442 Å^3
• 极化表面积: 52.57 Å^2