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

• ChemBase编号: 703673
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(=O)N2C(CO)CCCC2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H20FN3O3/c18-14-6-1-2-7-16(14)24-11-12-9-15(20-19-12)17(23)21-8-4-3-5-13(21)10-22/h1-2,6-7,9,13,22H,3-5,8,10-11H2,(H,19,20)
• InChIKey: XGYPVHVNUOTFCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8107963
• LogD (pH = 7.4): 1.8099189
• Log P: 1.8108087
• 摩尔折射率: 87.5194 cm^3
• 极化性: 32.76942 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.86
• LOG S: -4.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5