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

• ChemBase编号: 331903
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: N1(C(=O)c2cnncc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H22F2N4O2/c21-17-5-3-15(10-18(17)22)11-23-19(27)6-4-14-2-1-9-26(13-14)20(28)16-7-8-24-25-12-16/h3,5,7-8,10,12,14H,1-2,4,6,9,11,13H2,(H,23,27)
• InChIKey: CVBILJRRQAKKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.857088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2846341
• LogD (pH = 7.4): 1.2846406
• Log P: 1.2846408
• 摩尔折射率: 101.8815 cm^3
• 极化性: 37.45783 Å^3
• 极化表面积: 75.19 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: -0.38
• LOG S: -3.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6