N-[(4-fluorophenyl)methyl]-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide

• ChemBase编号: 732175
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C24H33FN2O2/c1-18(23-9-3-19(2)29-23)11-14-27-15-12-20(13-16-27)6-10-24(28)26-17-21-4-7-22(25)8-5-21/h3-5,7-9,18,20H,6,10-17H2,1-2H3,(H,26,28)
• InChIKey: BONYJBMUEBWUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.084701
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7355226
• LogD (pH = 7.4): 2.0600407
• Log P: 4.106935
• 摩尔折射率: 115.2288 cm^3
• 极化性: 44.06887 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.84
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 9