N-[(3,4-difluorophenyl)methyl]-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 377838
• 分子式: C21H26F2N4O3
• 平均质量: 420.4529464
• 单一同位素质量: 420.19729715
• SMILES: N1=C(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C21H26F2N4O3/c1-26-20(29)9-7-18(25-26)21(30)27-10-2-3-14(13-27)5-8-19(28)24-12-15-4-6-16(22)17(23)11-15/h4,6,11,14H,2-3,5,7-10,12-13H2,1H3,(H,24,28)
• InChIKey: IPLBQAYKWAUCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.1564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6122248
• LogD (pH = 7.4): 1.612225
• Log P: 1.612225
• 摩尔折射率: 106.9199 cm^3
• 极化性: 40.3188 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.8
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6