N-[3-(ethylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 821689
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CC(Cc2ccc(F)cc2)CCC1)Nc1cc(C(=O)NCC)ccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)NC(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c1-2-24-21(27)18-6-3-7-20(14-18)25-22(28)26-12-4-5-17(15-26)13-16-8-10-19(23)11-9-16/h3,6-11,14,17H,2,4-5,12-13,15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: WBDQZWIGNKMTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(ethylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(ethylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: N-{3-[(ethylamino)carbonyl]phenyl}-3-(4-fluorobenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.054721
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6923003
• LogD (pH = 7.4): 3.6922996
• Log P: 3.6923006
• 摩尔折射率: 109.6408 cm^3
• 极化性: 40.592377 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.95
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5