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

• ChemBase编号: 336145
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(ncc(c1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1)c1c(F)cccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccccc1F)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25F2N3O/c24-20-8-6-18(7-9-20)12-23(17-29)10-3-11-27(16-23)14-19-13-26-28(15-19)22-5-2-1-4-21(22)25/h1-2,4-9,13,15,29H,3,10-12,14,16-17H2
• InChIKey: CMFOUJMVEXPYGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5368773
• LogD (pH = 7.4): 3.3110156
• Log P: 4.1768064
• 摩尔折射率: 110.8776 cm^3
• 极化性: 42.379234 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.69
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6