6-{[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 754874
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(CC(CN2CCCC2)CCC1)Cc1cc2c(cc(cc2)O)cc1
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)CN1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C21H28N2O/c24-21-8-7-19-12-17(5-6-20(19)13-21)14-23-11-3-4-18(16-23)15-22-9-1-2-10-22/h5-8,12-13,18,24H,1-4,9-11,14-16H2
• InChIKey: YROUJKKLHYWXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 6-{[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}naphthalen-2-ol
• 别名: 6-{[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 9.687994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2034965
• LogD (pH = 7.4): 0.1354817
• Log P: 2.5908906
• 摩尔折射率: 100.7431 cm^3
• 极化性: 40.38319 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -2.98
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4