[1-(2,5-dimethylfuran-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 486247
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1(C(=O)N2CC(Cc3ccc(F)cc3)(CO)CCC2)c(oc(c1)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(oc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO3/c1-14-10-18(15(2)25-14)19(24)22-9-3-8-20(12-22,13-23)11-16-4-6-17(21)7-5-16/h4-7,10,23H,3,8-9,11-13H2,1-2H3
• InChIKey: SRGFBXQZEHVHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,5-dimethylfuran-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,5-dimethylfuran-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2,5-dimethyl-3-furoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.059616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8442495
• LogD (pH = 7.4): 2.8442497
• Log P: 2.8442497
• 摩尔折射率: 95.4414 cm^3
• 极化性: 35.621727 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.39
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4