N-[1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-fluorobenzamide

• ChemBase编号: 456851
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC(F)F)cccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)F
• InChI: InChI=1S/C23H23F3N4O2/c24-18-6-3-5-16(14-18)22(31)28-21-8-11-27-30(21)19-9-12-29(13-10-19)15-17-4-1-2-7-20(17)32-23(25)26/h1-8,11,14,19,23H,9-10,12-13,15H2,(H,28,31)
• InChIKey: JOQVAYAQPJIZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-fluorobenzamide
• IUPAC传统名: N-[2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-fluorobenzamide
• 别名: N-(1-{1-[2-(difluoromethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.071173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1517239
• LogD (pH = 7.4): 3.8285797
• Log P: 4.24535
• 摩尔折射率: 126.5004 cm^3
• 极化性: 42.78403 Å^3
• 极化表面积: 59.39 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: 3.55
• LOG S: -6.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7