(2E)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase编号: 702803
• 分子式: C26H23FN2O2
• 平均质量: 414.4714232
• 单一同位素质量: 414.17435621
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C26H23FN2O2/c27-24-16-21(11-12-23(24)20-7-2-1-3-8-20)26(31)22-9-5-15-29(18-22)25(30)13-10-19-6-4-14-28-17-19/h1-4,6-8,10-14,16-17,22H,5,9,15,18H2/b13-10+
• InChIKey: UOXKZYAFGXKFFU-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• 别名: (2-fluoro-4-biphenylyl){1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.218447
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.255914
• LogD (pH = 7.4): 4.330939
• Log P: 4.332008
• 摩尔折射率: 119.9162 cm^3
• 极化性: 46.570187 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: 4.58
• LOG S: -6.14
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5