1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 726970
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-20(18-6-2-1-3-7-18)8-9-21(25)23-13-10-19(11-14-23)26-16-17-5-4-12-22-15-17/h1-7,12,15,19H,8-11,13-14,16H2
• InChIKey: XNHXMQGSVYXBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-phenyl-4-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
• 别名: 4-oxo-1-phenyl-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]-1-butanone

理论计算性质

JChem

• Acid pKa: 14.966758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4040031
• LogD (pH = 7.4): 1.463327
• Log P: 1.4641523
• 摩尔折射率: 99.9009 cm^3
• 极化性: 38.65758 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.31
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7