N-[4-(3-fluorophenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase编号: 859562
• 分子式: C23H27FN2OS
• 平均质量: 398.5366832
• 单一同位素质量: 398.18281271
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2OS/c24-20-5-1-3-18(15-20)17-6-8-21(9-7-17)25-23(27)19-4-2-12-26(16-19)22-10-13-28-14-11-22/h1,3,5-9,15,19,22H,2,4,10-14,16H2,(H,25,27)
• InChIKey: VOZJVNCMLYMYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0439717
• LogD (pH = 7.4): 2.0166166
• Log P: 4.496077
• 摩尔折射率: 116.299 cm^3
• 极化性: 45.518944 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4