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

• ChemBase编号: 492537
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(Cc3ccccc3)(CO)CCC2)cc(cc1)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(F)ccc1n1nc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C25H30FN3O/c1-19-13-20(2)29(27-19)24-10-9-23(26)14-22(24)16-28-12-6-11-25(17-28,18-30)15-21-7-4-3-5-8-21/h3-5,7-10,13-14,30H,6,11-12,15-18H2,1-2H3
• InChIKey: KEJLVQXSBBISOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-benzyl-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-benzyl-1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}piperidin-3-yl)methanol
• 别名: {3-benzyl-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-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): 1.445591
• LogD (pH = 7.4): 3.187352
• Log P: 4.365036
• 摩尔折射率: 120.4024 cm^3
• 极化性: 46.249573 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: 4.57
• LOG S: -4.52
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6