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

• ChemBase编号: 519146
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: C(=O)(C1CN(Cc2c(cc(cc2)F)OC)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: COc1cc(F)ccc1CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C23H24FN3O2S/c1-29-22-11-19(24)7-4-17(22)12-27-10-2-3-18(13-27)23(28)26-20-8-5-16(6-9-20)21-14-30-15-25-21/h4-9,11,14-15,18H,2-3,10,12-13H2,1H3,(H,26,28)
• InChIKey: YMIFZZNGDDPLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8974779
• LogD (pH = 7.4): 3.6452243
• Log P: 4.254862
• 摩尔折射率: 117.7581 cm^3
• 极化性: 45.690407 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: 4.63
• LOG S: -5.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5