N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 701506
• 分子式: C27H27FN2O2
• 平均质量: 430.5138832
• 单一同位素质量: 430.20565633
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C27H27FN2O2/c1-18-8-6-9-19(2)25(18)29-27(32)30-15-7-12-22(17-30)26(31)21-13-14-23(24(28)16-21)20-10-4-3-5-11-20/h3-6,8-11,13-14,16,22H,7,12,15,17H2,1-2H3,(H,29,32)
• InChIKey: YCZOTNUNNHVDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• 别名: N-(2,6-dimethylphenyl)-3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.798374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.12479
• LogD (pH = 7.4): 6.1247897
• Log P: 6.12479
• 摩尔折射率: 126.8711 cm^3
• 极化性: 48.60672 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4