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

• ChemBase编号: 476723
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: o1c(ccc1C)CNC(=O)CCC1CN(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C21H28N2O3/c1-17-8-10-20(26-17)15-22-21(24)11-9-18-5-2-12-23(16-18)13-3-6-19-7-4-14-25-19/h3-4,6-8,10,14,18H,2,5,9,11-13,15-16H2,1H3,(H,22,24)/b6-3+
• InChIKey: CBRZDSQACKMJGU-ZZXKWVIFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24864414
• LogD (pH = 7.4): 2.018077
• Log P: 2.7700539
• 摩尔折射率: 103.6633 cm^3
• 极化性: 39.352825 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: 3.21
• LOG S: -4.27
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 8