4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 321405
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C25H24FN3O2/c1-16-13-23(28-17(2)27-16)25(31)29-12-6-9-20(15-29)24(30)19-10-11-21(22(26)14-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,20H,6,9,12,15H2,1-2H3
• InChIKey: WNGZXVXLTBXIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: {1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 16.217474
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0306277
• LogD (pH = 7.4): 4.0307307
• Log P: 4.030732
• 摩尔折射率: 117.8356 cm^3
• 极化性: 45.471302 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.23
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4