1-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 539401
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H23FN4O2/c20-16-6-2-3-7-18(16)26-13-14-10-17(22-21-14)19(25)24-11-15(12-24)23-8-4-1-5-9-23/h2-3,6-7,10,15H,1,4-5,8-9,11-13H2,(H,21,22)
• InChIKey: KSINCOIZBQWJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-[1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 10.081534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4777873
• LogD (pH = 7.4): 2.0587602
• Log P: 2.3480303
• 摩尔折射率: 97.2772 cm^3
• 极化性: 36.58497 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.45
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5