4-(5-methylpyridin-2-yl)-1-[(3-phenoxyphenyl)methyl]piperidin-4-ol

• ChemBase编号: 788897
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C1(c2ncc(cc2)C)(CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-19-10-11-23(25-17-19)24(27)12-14-26(15-13-24)18-20-6-5-9-22(16-20)28-21-7-3-2-4-8-21/h2-11,16-17,27H,12-15,18H2,1H3
• InChIKey: SRVSPKRHVYVPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[(3-phenoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[(3-phenoxyphenyl)methyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(3-phenoxybenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5499353
• LogD (pH = 7.4): 3.3262517
• Log P: 4.0628304
• 摩尔折射率: 111.5803 cm^3
• 极化性: 43.603508 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.65
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5