[5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 727282
• 分子式: C19H20F3NO3
• 平均质量: 367.3622096
• 单一同位素质量: 367.13952817
• SMILES: C(c1ccc(C(=O)C2CN(Cc3oc(cc3)CO)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO3/c20-19(21,22)15-5-3-13(4-6-15)18(25)14-2-1-9-23(10-14)11-16-7-8-17(12-24)26-16/h3-8,14,24H,1-2,9-12H2
• InChIKey: MXJWZIOPVBMZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: (1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 13.7252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9015397
• LogD (pH = 7.4): 2.5760531
• Log P: 2.9886463
• 摩尔折射率: 91.7037 cm^3
• 极化性: 34.07374 Å^3
• 极化表面积: 53.68 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.12
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5