N-[3-(4-fluorophenyl)phenyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 790273
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CN1CCCCC1=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O3/c26-21-11-9-18(10-12-21)19-5-3-7-22(15-19)27-25(32)20-6-4-14-28(16-20)24(31)17-29-13-2-1-8-23(29)30/h3,5,7,9-12,15,20H,1-2,4,6,8,13-14,16-17H2,(H,27,32)
• InChIKey: JEZHZZFJTQESRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(2-oxo-1-piperidinyl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6602755
• LogD (pH = 7.4): 2.6602755
• Log P: 2.6602755
• 摩尔折射率: 121.3136 cm^3
• 极化性: 47.018482 Å^3
• 极化表面积: 69.72 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: 4.08
• LOG S: -4.91
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5