N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,3,5-trimethylfuran-2-carboxamide

• ChemBase编号: 562169
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C20H25FN2O2/c1-14-11-15(2)25-19(14)20(24)22(3)17-8-6-10-23(13-17)12-16-7-4-5-9-18(16)21/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3
• InChIKey: XSPNOTSKTUAMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,3,5-trimethylfuran-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,3,5-trimethylfuran-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,3,5-trimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7773335
• LogD (pH = 7.4): 3.2148786
• Log P: 3.3958516
• 摩尔折射率: 97.5709 cm^3
• 极化性: 36.50423 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: 3.87
• LOG S: -3.69
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4