(1-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 588055
• 分子式: C23H29FN2O
• 平均质量: 368.4875632
• 单一同位素质量: 368.22639178
• SMILES: N1(C2CCN(c3cc(c4ccc(cc4)F)ccc3)CC2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O/c24-21-8-6-19(7-9-21)20-4-1-5-23(15-20)25-13-10-22(11-14-25)26-12-2-3-18(16-26)17-27/h1,4-9,15,18,22,27H,2-3,10-14,16-17H2
• InChIKey: KLJRYIRCUGTFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: [1'-(4'-fluoro-3-biphenylyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27571732
• LogD (pH = 7.4): 1.3846378
• Log P: 3.7182403
• 摩尔折射率: 109.7338 cm^3
• 极化性: 43.02785 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.21
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4