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

• ChemBase编号: 454813
• 分子式: C21H21ClFN3O
• 平均质量: 385.8623432
• 单一同位素质量: 385.13571821
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H21ClFN3O/c22-17-6-7-20(27)16(9-17)13-26-8-2-4-15(12-26)21-19(11-24-25-21)14-3-1-5-18(23)10-14/h1,3,5-7,9-11,15,27H,2,4,8,12-13H2,(H,24,25)
• InChIKey: IOHOEJRYVDNTPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7558603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3230946
• LogD (pH = 7.4): 2.823729
• Log P: 3.2289243
• 摩尔折射率: 107.0677 cm^3
• 极化性: 41.551292 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.56
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4