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

• ChemBase编号: 486985
• 分子式: C22H21F2N3OS
• 平均质量: 413.4834464
• 单一同位素质量: 413.13733975
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)F)F)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(c(c1)F)F)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H21F2N3OS/c23-19-8-3-15(10-20(19)24)11-27-9-1-2-17(12-27)22(28)26-18-6-4-16(5-7-18)21-13-29-14-25-21/h3-8,10,13-14,17H,1-2,9,11-12H2,(H,26,28)
• InChIKey: FQZXZVVRUCJISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3,4-difluorobenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3614924
• LogD (pH = 7.4): 4.0705004
• Log P: 4.555235
• 摩尔折射率: 111.5113 cm^3
• 极化性: 42.836037 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: 4.65
• LOG S: -5.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5