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

• ChemBase编号: 577685
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)Nc2ccccc2)CC1)C
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C23H32N2O2/c1-18(22-10-8-19(2)27-22)12-15-25-16-13-20(14-17-25)9-11-23(26)24-21-6-4-3-5-7-21/h3-8,10,18,20H,9,11-17H2,1-2H3,(H,24,26)
• InChIKey: ACOCYICYNNYDIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8859161
• LogD (pH = 7.4): 2.2104342
• Log P: 4.2573285
• 摩尔折射率: 111.9582 cm^3
• 极化性: 42.576828 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.58
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8