N-[4-(2-fluorophenoxy)phenyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 719856
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCn1ccnc1C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H27FN4O3/c1-18-27-13-17-29(18)16-12-24(31)30-14-10-19(11-15-30)25(32)28-20-6-8-21(9-7-20)33-23-5-3-2-4-22(23)26/h2-9,13,17,19H,10-12,14-16H2,1H3,(H,28,32)
• InChIKey: TXPRIUUMNLPASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(2-methylimidazol-1-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6948538
• LogD (pH = 7.4): 2.4636095
• Log P: 2.7073238
• 摩尔折射率: 123.8662 cm^3
• 极化性: 46.756737 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7