3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 336010
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C20H26N4O4/c1-14-5-7-16(28-14)12-21-18(25)9-6-15-4-3-11-24(13-15)20(27)17-8-10-19(26)23(2)22-17/h5,7-8,10,15H,3-4,6,9,11-13H2,1-2H3,(H,21,25)
• InChIKey: KNJPXWLCCGLFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.840226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71203095
• LogD (pH = 7.4): 0.712031
• Log P: 0.7120312
• 摩尔折射率: 105.0977 cm^3
• 极化性: 39.297203 Å^3
• 极化表面积: 95.22 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: -0.57
• LOG S: -2.84
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6