4-chloro-2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 476060
• 分子式: C21H20ClF2N3O
• 平均质量: 403.8528064
• 单一同位素质量: 403.1262964
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Clc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F)O
• InChI: InChI=1S/C21H20ClF2N3O/c22-15-6-7-19(28)14(9-15)12-27-8-2-3-13(11-27)21-16(10-25-26-21)20-17(23)4-1-5-18(20)24/h1,4-7,9-10,13,28H,2-3,8,11-12H2,(H,25,26)
• InChIKey: VVVQMKIOPZYXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-chloro-2-({3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-chloro-2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.749356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5121534
• LogD (pH = 7.4): 3.0422368
• Log P: 3.4125962
• 摩尔折射率: 107.2841 cm^3
• 极化性: 41.239845 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.82
• LOG S: -5.54
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4