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

• ChemBase编号: 429097
• 分子式: C19H22FNO
• 平均质量: 299.3824832
• 单一同位素质量: 299.16854255
• SMILES: N1(Cc2ccc(c3ccc(cc3)F)cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO/c20-18-10-8-17(9-11-18)16-6-4-15(5-7-16)13-21-12-2-1-3-19(21)14-22/h4-11,19,22H,1-3,12-14H2
• InChIKey: FWXWPFQDMCQXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(4-fluorophenyl)phenyl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[4-(4-fluorophenyl)phenyl]methyl}piperidin-2-yl)methanol
• 别名: {1-[(4'-fluoro-4-biphenylyl)methyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.112098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.59353924
• LogD (pH = 7.4): 2.0109062
• Log P: 3.924601
• 摩尔折射率: 88.0578 cm^3
• 极化性: 35.255123 Å^3
• 极化表面积: 23.47 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: 4.57
• LOG S: -3.46
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4