2-{4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-ol

• ChemBase编号: 756911
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C(=O)(N1CCC(C2=CCN(CC2)CCO)CC1)c1cc(c(cc1)C)F
• Canonical SMILES: OCCN1CCC(=CC1)C1CCN(CC1)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C20H27FN2O2/c1-15-2-3-18(14-19(15)21)20(25)23-10-6-17(7-11-23)16-4-8-22(9-5-16)12-13-24/h2-4,14,17,24H,5-13H2,1H3
• InChIKey: VKAKKDUNNVIRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethanol
• 别名: 2-[4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-3,6-dihydropyridin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7745288
• LogD (pH = 7.4): 0.97695976
• Log P: 2.0996642
• 摩尔折射率: 99.5408 cm^3
• 极化性: 37.131187 Å^3
• 极化表面积: 43.78 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: 2.42
• LOG S: -3.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4