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

• ChemBase编号: 435078
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C24H24FN3O2/c25-22-13-19(9-10-21(22)18-5-2-1-3-6-18)24(30)20-7-4-12-28(16-20)23(29)11-8-17-14-26-27-15-17/h1-3,5-6,9-10,13-15,20H,4,7-8,11-12,16H2,(H,26,27)
• InChIKey: GLXKRAHQXXSLBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.773198
• LogD (pH = 7.4): 3.7733388
• Log P: 3.7733407
• 摩尔折射率: 114.6672 cm^3
• 极化性: 44.43183 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 3.39
• LOG S: -5.56
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6