1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 751369
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCc2ncccc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCc1ccccn1
• InChI: InChI=1S/C21H26N2O2/c24-20-12-8-17(9-13-20)7-11-19-6-2-4-16-23(19)21(25)14-10-18-5-1-3-15-22-18/h1,3,5,8-9,12-13,15,19,24H,2,4,6-7,10-11,14,16H2
• InChIKey: VFDMPSHGJNKVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• 别名: 4-(2-{1-[3-(2-pyridinyl)propanoyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Log P: 3.4164867
• 摩尔折射率: 98.7632 cm^3
• 极化性: 38.525154 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.505608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3702843
• LogD (pH = 7.4): 3.412499

Provided by Chembridge

• Log P: 3.23
• LOG S: -2.55
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1