N-[(5-methylfuran-2-yl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 683784
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2nccnc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C19H24N4O3/c1-14-4-6-16(26-14)11-22-18(24)7-5-15-3-2-10-23(13-15)19(25)17-12-20-8-9-21-17/h4,6,8-9,12,15H,2-3,5,7,10-11,13H2,1H3,(H,22,24)
• InChIKey: UWQROKUZPKJTIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(2-pyrazinylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.456281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40699244
• LogD (pH = 7.4): 0.40699244
• Log P: 0.40699276
• 摩尔折射率: 96.5971 cm^3
• 极化性: 36.69347 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.0
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6