N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 399667
• 分子式: C22H27F3N4O2
• 平均质量: 436.4705896
• 单一同位素质量: 436.20861078
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N4O2/c1-27(21(31)19-6-7-20(30)28(2)26-19)15-17-9-12-29(13-10-17)11-8-16-4-3-5-18(14-16)22(23,24)25/h3-7,14,17H,8-13,15H2,1-2H3
• InChIKey: VWCOLGJYJMZYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26864183
• LogD (pH = 7.4): 1.3483808
• Log P: 2.9051719
• 摩尔折射率: 114.355 cm^3
• 极化性: 41.90513 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -4.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6