1-[2-(dimethylamino)acetyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 469819
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(=O)CN(C)C)C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: CN(CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C22H26FN3O3/c1-25(2)15-21(27)26-14-6-5-8-19(26)22(28)24-16-10-12-17(13-11-16)29-20-9-4-3-7-18(20)23/h3-4,7,9-13,19H,5-6,8,14-15H2,1-2H3,(H,24,28)
• InChIKey: AFHANEQGZNHRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)acetyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)acetyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(N,N-dimethylglycyl)-N-[4-(2-fluorophenoxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.664219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2258455
• LogD (pH = 7.4): 2.7143867
• Log P: 2.9261591
• 摩尔折射率: 110.3947 cm^3
• 极化性: 41.9418 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5