4-fluoro-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 376117
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(oc(cc1)C)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H23FN2O2/c1-14-4-9-18(24-14)13-22-10-2-3-15(12-22)11-21-19(23)16-5-7-17(20)8-6-16/h4-9,15H,2-3,10-13H2,1H3,(H,21,23)
• InChIKey: DMJFDHCVJRCRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1420705
• LogD (pH = 7.4): 1.6148876
• Log P: 2.7035089
• 摩尔折射率: 92.573 cm^3
• 极化性: 34.735825 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.79
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5