[1-(1-benzylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 476715
• 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(CC1)Cc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)Cc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H33FN2O/c26-23-9-7-21(8-10-23)17-25(20-29)13-4-14-28(19-25)24-11-15-27(16-12-24)18-22-5-2-1-3-6-22/h1-3,5-10,24,29H,4,11-20H2
• InChIKey: SQHCCZZAIZAQGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.153388
• LogD (pH = 7.4): 1.3326378
• Log P: 3.975092
• 摩尔折射率: 117.7506 cm^3
• 极化性: 45.658504 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.36
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6