1-[(3,5-difluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 461982
• 分子式: C22H21F2N3OS
• 平均质量: 413.4834464
• 单一同位素质量: 413.13733975
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc(F)cc(c1)F)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H21F2N3OS/c23-18-8-15(9-19(24)11-18)12-27-6-4-16(5-7-27)22(28)26-20-3-1-2-17(10-20)21-13-29-14-25-21/h1-3,8-11,13-14,16H,4-7,12H2,(H,26,28)
• InChIKey: PXKAMWQKJHKYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3,5-difluorophenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3,5-difluorobenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4206917
• LogD (pH = 7.4): 4.052672
• Log P: 4.3993273
• 摩尔折射率: 111.6653 cm^3
• 极化性: 42.839718 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5