N,2-dimethyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide

• ChemBase编号: 517711
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3=NNC(=O)CC3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-17-20(12-15-33-17)24(31)28(2)22(16-18-6-4-3-5-7-18)19-10-13-29(14-11-19)25(32)21-8-9-23(30)27-26-21/h3-7,12,15,19,22H,8-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: RKBPIKOYHNMIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{1-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{1-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide
• 别名: N,2-dimethyl-N-(1-{1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.642298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1588876
• LogD (pH = 7.4): 2.158866
• Log P: 2.1588879
• 摩尔折射率: 124.6896 cm^3
• 极化性: 47.049072 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: 1.9
• LOG S: -4.46
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 6