4-{2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 593042
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C21H26N2O2/c1-15-13-16(2)22-14-20(15)21(25)23-12-4-3-5-18(23)9-6-17-7-10-19(24)11-8-17/h7-8,10-11,13-14,18,24H,3-6,9,12H2,1-2H3
• InChIKey: UUCIWZHDJLKRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(4,6-dimethylpyridine-3-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5388327
• LogD (pH = 7.4): 3.7554948
• Log P: 3.7626283
• 摩尔折射率: 100.1673 cm^3
• 极化性: 38.151894 Å^3
• 极化表面积: 53.43 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: 2.96
• LOG S: -3.62
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4