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

• ChemBase编号: 707510
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC(CCC(=O)NCCOC)CC2)ccc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C23H32N2O3/c1-18-6-8-22(28-18)21-5-3-4-20(16-21)17-25-13-10-19(11-14-25)7-9-23(26)24-12-15-27-2/h3-6,8,16,19H,7,9-15,17H2,1-2H3,(H,24,26)
• InChIKey: BURAUAPJBASJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.808267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3738809
• LogD (pH = 7.4): 1.1403116
• Log P: 2.8977146
• 摩尔折射率: 112.5979 cm^3
• 极化性: 44.71514 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.24
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8