(4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)methanol

• ChemBase编号: 790373
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO2/c22-20-11-7-16(8-12-20)3-4-17-2-1-13-23(14-17)21(25)19-9-5-18(15-24)6-10-19/h5-12,17,24H,1-4,13-15H2
• InChIKey: IJMJKQXGLHILFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)methanol
• IUPAC传统名: (4-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)methanol
• 别名: [4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.8914795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8848705
• LogD (pH = 7.4): 3.8848708
• Log P: 3.8848708
• 摩尔折射率: 97.8727 cm^3
• 极化性: 36.94491 Å^3
• 极化表面积: 40.54 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: 2.78
• LOG S: -4.06
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5