(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-[(2-fluorophenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 317335
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(Cc3c(F)cccc3)(CO)CCC2)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C25H30FN3O/c1-19-13-20(2)29(27-19)23-9-5-7-21(14-23)16-28-12-6-11-25(17-28,18-30)15-22-8-3-4-10-24(22)26/h3-5,7-10,13-14,30H,6,11-12,15-18H2,1-2H3
• InChIKey: XLZAPNQYJWIMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-[(2-fluorophenyl)methyl]piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-[(2-fluorophenyl)methyl]piperidin-3-yl)methanol
• 别名: [1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4359533
• LogD (pH = 7.4): 3.1755877
• Log P: 4.365036
• 摩尔折射率: 120.4024 cm^3
• 极化性: 46.25033 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: 4.37
• LOG S: -4.87
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6