[5-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 659474
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(C2CN(Cc3oc(cc3)CO)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H22FN3O2/c21-16-5-1-3-14(9-16)19-10-22-23-20(19)15-4-2-8-24(11-15)12-17-6-7-18(13-25)26-17/h1,3,5-7,9-10,15,25H,2,4,8,11-13H2,(H,22,23)
• InChIKey: WDJLWZMAGWSJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.62147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7130538
• LogD (pH = 7.4): 0.9611969
• Log P: 2.3764453
• 摩尔折射率: 99.3663 cm^3
• 极化性: 38.41263 Å^3
• 极化表面积: 65.29 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: 2.51
• LOG S: -4.57
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5