2-[({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)methyl]-4-(pyridin-2-yl)phenol

• ChemBase编号: 451250
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C2(CNCc3cc(c4ncccc4)ccc3O)CCCCC2)CCCCC1
• Canonical SMILES: Oc1ccc(cc1CNCC1(CCCCC1)N1CCCCC1)c1ccccn1
• InChI: InChI=1S/C24H33N3O/c28-23-11-10-20(22-9-3-6-14-26-22)17-21(23)18-25-19-24(12-4-1-5-13-24)27-15-7-2-8-16-27/h3,6,9-11,14,17,25,28H,1-2,4-5,7-8,12-13,15-16,18-19H2
• InChIKey: AYLJFTKRIHMHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)methyl]-4-(pyridin-2-yl)phenol
• IUPAC传统名: 2-[({[1-(piperidin-1-yl)cyclohexyl]methyl}amino)methyl]-4-(pyridin-2-yl)phenol
• 别名: 2-[({[1-(1-piperidinyl)cyclohexyl]methyl}amino)methyl]-4-(2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.8631077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6419908
• LogD (pH = 7.4): 2.8869965
• Log P: 3.4595716
• 摩尔折射率: 114.9591 cm^3
• 极化性: 46.600403 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.16
• LOG S: -3.87
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6