1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 549596
• 分子式: C26H25FN2O2
• 平均质量: 416.4873032
• 单一同位素质量: 416.19000627
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C26H25FN2O2/c27-24-17-21(9-10-23(24)20-5-2-1-3-6-20)26(31)22-7-4-16-29(18-22)25(30)11-8-19-12-14-28-15-13-19/h1-3,5-6,9-10,12-15,17,22H,4,7-8,11,16,18H2
• InChIKey: SLCJRNHJCOGJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.222633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1349187
• LogD (pH = 7.4): 4.2497435
• Log P: 4.2514844
• 摩尔折射率: 118.8229 cm^3
• 极化性: 46.7333 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: 4.02
• LOG S: -5.56
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6