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

• ChemBase编号: 751699
• 分子式: C25H33FN2O
• 平均质量: 396.5407232
• 单一同位素质量: 396.25769191
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)C1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)c1ccccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H33FN2O/c1-20-5-2-3-6-24(20)27-15-11-23(12-16-27)28-14-4-13-25(18-28,19-29)17-21-7-9-22(26)10-8-21/h2-3,5-10,23,29H,4,11-19H2,1H3
• InChIKey: NTVDPEJNPZMQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1'-(2-methylphenyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2688767
• LogD (pH = 7.4): 2.6002476
• Log P: 4.6551604
• 摩尔折射率: 118.6777 cm^3
• 极化性: 45.191593 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5