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

• ChemBase编号: 592684
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(Cc2c(c3occc3)cccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H30N2O3/c1-19-10-12-22(30-19)16-26-25(28)13-11-20-6-4-14-27(17-20)18-21-7-2-3-8-23(21)24-9-5-15-29-24/h2-3,5,7-10,12,15,20H,4,6,11,13-14,16-18H2,1H3,(H,26,28)
• InChIKey: DWVRAVVHNJNEEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5558677
• LogD (pH = 7.4): 2.0957017
• Log P: 3.8073637
• 摩尔折射率: 118.4809 cm^3
• 极化性: 46.797997 Å^3
• 极化表面积: 58.62 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -4.99
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 8