[5-({3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 618529
• 分子式: C19H24FNO2
• 平均质量: 317.3977632
• 单一同位素质量: 317.17910723
• SMILES: c1(oc(cc1)CO)CN1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H24FNO2/c20-17-5-1-3-15(11-17)6-7-16-4-2-10-21(12-16)13-18-8-9-19(14-22)23-18/h1,3,5,8-9,11,16,22H,2,4,6-7,10,12-14H2
• InChIKey: GOWYNPXTTJQRTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44696948
• LogD (pH = 7.4): 2.1357722
• Log P: 3.5085227
• 摩尔折射率: 89.812 cm^3
• 极化性: 34.34588 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.88
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6