(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 577342
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3O/c1-18-4-5-19(2)23(12-18)24-21(14-27-28-24)15-29-11-3-10-25(16-29,17-30)13-20-6-8-22(26)9-7-20/h4-9,12,14,30H,3,10-11,13,15-17H2,1-2H3,(H,27,28)
• InChIKey: OQGSQEASKDIFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1643286
• LogD (pH = 7.4): 3.8012216
• Log P: 5.3123884
• 摩尔折射率: 120.8335 cm^3
• 极化性: 46.94146 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -4.56
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6