1-(naphthalen-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 521041
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: C1(CN(Cc2cc3c(cc2)cccc3)CC1)(CN1CCCCC1)O
• Canonical SMILES: OC1(CCN(C1)Cc1ccc2c(c1)cccc2)CN1CCCCC1
• InChI: InChI=1S/C21H28N2O/c24-21(16-22-11-4-1-5-12-22)10-13-23(17-21)15-18-8-9-19-6-2-3-7-20(19)14-18/h2-3,6-9,14,24H,1,4-5,10-13,15-17H2
• InChIKey: KBKDPCWKRXCKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(naphthalen-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(2-naphthylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3857827
• LogD (pH = 7.4): 0.17780131
• Log P: 2.9549985
• 摩尔折射率: 99.9605 cm^3
• 极化性: 40.40052 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: 3.67
• LOG S: -3.69
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4