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

• ChemBase编号: 461140
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: C(=O)(C1CN(Cc2c(ccc(c2)F)F)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1[nH]ncc1)F
• InChI: InChI=1S/C22H22F2N4O/c23-18-5-8-20(24)17(12-18)14-28-11-1-2-16(13-28)22(29)26-19-6-3-15(4-7-19)21-9-10-25-27-21/h3-10,12,16H,1-2,11,13-14H2,(H,25,27)(H,26,29)
• InChIKey: BNTFVVLOHGDYFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.18

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.103066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7121857
• LogD (pH = 7.4): 3.362385
• Log P: 3.734777
• 摩尔折射率: 110.2398 cm^3
• 极化性: 41.854977 Å^3
• 极化表面积: 61.02 Å^2