1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 418922
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ncsc1
• InChI: InChI=1S/C23H24FN3O2S/c1-29-20-6-5-18(21(24)12-20)13-27-9-7-16(8-10-27)23(28)26-19-4-2-3-17(11-19)22-14-30-15-25-22/h2-6,11-12,14-16H,7-10,13H2,1H3,(H,26,28)
• InChIKey: SUIYKPILFQXJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-fluoro-4-methoxybenzyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9587724
• LogD (pH = 7.4): 3.6513913
• Log P: 4.098954
• 摩尔折射率: 117.9121 cm^3
• 极化性: 45.691586 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.07
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5