3-phenyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 657920
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)Cc2cnccc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-20(11-10-17-6-2-1-3-7-17)19-9-5-13-23(16-19)21(25)14-18-8-4-12-22-15-18/h1-4,6-8,12,15,19H,5,9-11,13-14,16H2
• InChIKey: CPTGBYMBZLFIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propan-1-one
• 别名: 3-phenyl-1-[1-(3-pyridinylacetyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 19.65668
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7902493
• LogD (pH = 7.4): 2.8701365
• Log P: 2.8712833
• 摩尔折射率: 97.9262 cm^3
• 极化性: 37.991566 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.01
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6