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

• ChemBase编号: 691307
• 分子式: C26H35FN2O
• 平均质量: 410.5673032
• 单一同位素质量: 410.27334197
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H35FN2O/c27-24-9-7-23(8-10-24)19-26(21-30)14-4-15-29(20-26)25-12-17-28(18-13-25)16-11-22-5-2-1-3-6-22/h1-3,5-10,25,30H,4,11-21H2
• InChIKey: CESVNUOWKPJCMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0741516
• LogD (pH = 7.4): 1.4834015
• Log P: 4.263753
• 摩尔折射率: 122.5056 cm^3
• 极化性: 47.42725 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7