1-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 610716
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-19-14-17(10-11-22-19)21(25)23-12-6-9-18(15-23)20(24)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18H,2,6,9,12-13,15H2,1H3
• InChIKey: BXJWGHNCPZLFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-(2-ethylisonicotinoyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.3958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2683585
• LogD (pH = 7.4): 3.2783265
• Log P: 3.2784553
• 摩尔折射率: 98.4922 cm^3
• 极化性: 37.696575 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.34
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5