5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 593519
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(C(=O)N(C)C)oc(CN2C(c3ccc(cc3)F)CCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H23FN2O2/c1-21(2)19(23)18-11-10-16(24-18)13-22-12-4-3-5-17(22)14-6-8-15(20)9-7-14/h6-11,17H,3-5,12-13H2,1-2H3
• InChIKey: WOFWUULZJOSFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[2-(4-fluorophenyl)-1-piperidinyl]methyl}-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2317032
• LogD (pH = 7.4): 2.742726
• Log P: 2.970191
• 摩尔折射率: 92.3821 cm^3
• 极化性: 34.814262 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4