1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 531621
• 分子式: C25H25FN4O2
• 平均质量: 432.4900032
• 单一同位素质量: 432.19615428
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C25H25FN4O2/c1-16-13-23(28-17(2)27-16)25(32)30-12-4-6-20(15-30)24(31)29-22-10-8-18(9-11-22)19-5-3-7-21(26)14-19/h3,5,7-11,13-14,20H,4,6,12,15H2,1-2H3,(H,29,31)
• InChIKey: FOMHJHIUOUIYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-N-(3'-fluoro-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.889328
• LogD (pH = 7.4): 3.8894312
• Log P: 3.8894327
• 摩尔折射率: 122.2958 cm^3
• 极化性: 46.61122 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 3.66
• LOG S: -7.09
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4