N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 774462
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(oc(cc1)CNC(=O)CCC1CN(CCC1)C)c1ccc(cc1)F
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c1-23-12-2-3-15(14-23)4-11-20(24)22-13-18-9-10-19(25-18)16-5-7-17(21)8-6-16/h5-10,15H,2-4,11-14H2,1H3,(H,22,24)
• InChIKey: CDNMXHHAYCVCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• 极化性: 38.2087 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.612321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3578944
• LogD (pH = 7.4): 1.1911694
• Log P: 2.8857856
• 摩尔折射率: 96.4216 cm^3

Provided by Chembridge

• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.25