1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 848674
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(CCN(C(=O)CCc2ncccc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C21H24N2O2/c1-17(24)21(18-7-3-2-4-8-18)12-15-23(16-13-21)20(25)11-10-19-9-5-6-14-22-19/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: OALKDPGBGLAMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(pyridin-2-yl)propan-1-one
• 别名: 1-{4-phenyl-1-[3-(2-pyridinyl)propanoyl]-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3986108
• LogD (pH = 7.4): 2.444155
• Log P: 2.4447703
• 摩尔折射率: 97.5305 cm^3
• 极化性: 37.991188 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: 2.38
• LOG S: -2.39
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5