1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 839248
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(Cc2ncc(cc2)CC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H28N2O/c1-2-17-8-9-20(22-15-17)16-23-12-10-19(11-13-23)21(24)14-18-6-4-3-5-7-18/h3-9,15,19,21,24H,2,10-14,16H2,1H3
• InChIKey: KXNYZIIYJVEUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6022023
• LogD (pH = 7.4): 3.2363129
• Log P: 3.5879939
• 摩尔折射率: 99.1439 cm^3
• 极化性: 38.73443 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -1.79
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6