N-[4-(1H-pyrazol-5-yl)phenyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 388154
• 分子式: C22H21F3N4O
• 平均质量: 414.4235496
• 单一同位素质量: 414.16674597
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(F)ccc(c1F)F)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C22H21F3N4O/c23-18-7-8-19(24)21(25)17(18)13-29-11-1-2-15(12-29)22(30)27-16-5-3-14(4-6-16)20-9-10-26-28-20/h3-10,15H,1-2,11-13H2,(H,26,28)(H,27,30)
• InChIKey: UNAQTRYZFHWIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2H-pyrazol-3-yl)phenyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(2,3,6-trifluorobenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5564423
• LogD (pH = 7.4): 3.7796793
• Log P: 3.8774788
• 摩尔折射率: 110.4562 cm^3
• 极化性: 41.548935 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 4.52
• LOG S: -5.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5