1-[(6-hydroxynaphthalen-2-yl)methyl]piperidine-3-carbonitrile

• ChemBase编号: 670110
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: N1(Cc2cc3c(cc(cc3)O)cc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C17H18N2O/c18-10-14-2-1-7-19(12-14)11-13-3-4-16-9-17(20)6-5-15(16)8-13/h3-6,8-9,14,20H,1-2,7,11-12H2
• InChIKey: XRVSBOWWJPZQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-hydroxynaphthalen-2-yl)methyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[(6-hydroxynaphthalen-2-yl)methyl]piperidine-3-carbonitrile
• 别名: 1-[(6-hydroxy-2-naphthyl)methyl]piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.78337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4025209
• LogD (pH = 7.4): 2.7473135
• Log P: 2.887521
• 摩尔折射率: 80.239 cm^3
• 极化性: 32.013718 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.67
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 2