1-[5-(methoxymethyl)furan-2-carbonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 642826
• 分子式: C20H20F3NO4
• 平均质量: 395.3723096
• 单一同位素质量: 395.13444279
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO4/c1-27-12-16-8-9-17(28-16)19(26)24-10-2-3-14(11-24)18(25)13-4-6-15(7-5-13)20(21,22)23/h4-9,14H,2-3,10-12H2,1H3
• InChIKey: QJOICHQMKXPTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.3495
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9883683
• LogD (pH = 7.4): 2.9883683
• Log P: 2.9883683
• 摩尔折射率: 96.784 cm^3
• 极化性: 35.56402 Å^3
• 极化表面积: 59.75 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: 0
• Log P: 2.93
• LOG S: -4.81
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4