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

• ChemBase编号: 570367
• 分子式: C21H24F2N4O3
• 平均质量: 418.4370664
• 单一同位素质量: 418.18164709
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H24F2N4O3/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/h4,6-7,9,11,14H,2-3,5,8,10,12-13H2,1H3,(H,24,28)
• InChIKey: WGJRGKKANSSHHZ-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-1,6-dihydropyridazine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.166959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7376268
• LogD (pH = 7.4): 1.737627
• Log P: 1.737627
• 摩尔折射率: 107.9899 cm^3
• 极化性: 40.068436 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: 0.13
• LOG S: -5.55
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6