N-[4-(3-fluorophenyl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 696983
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: C(=O)(C1CN(Cc2ncccn2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ncccn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN4O/c24-20-6-1-4-18(14-20)17-7-9-21(10-8-17)27-23(29)19-5-2-13-28(15-19)16-22-25-11-3-12-26-22/h1,3-4,6-12,14,19H,2,5,13,15-16H2,(H,27,29)
• InChIKey: HHNVLCPAKHDXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-(pyrimidin-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.918899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.964374
• LogD (pH = 7.4): 3.8987675
• Log P: 3.9431088
• 摩尔折射率: 112.6335 cm^3
• 极化性: 43.61344 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5