(5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methanol

• ChemBase编号: 649493
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO3/c20-16-7-5-14(6-8-16)3-4-15-2-1-11-21(12-15)19(23)18-10-9-17(13-22)24-18/h5-10,15,22H,1-4,11-13H2
• InChIKey: IHYRNDLDZUWFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}furan-2-yl)methanol
• 别名: [5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.641032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8651185
• LogD (pH = 7.4): 2.8651183
• Log P: 2.8651185
• 摩尔折射率: 90.1411 cm^3
• 极化性: 33.86027 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.96
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5