3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 631979
• 分子式: C21H26ClF3N4O
• 平均质量: 442.9055496
• 单一同位素质量: 442.17472381
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H26ClF3N4O/c1-14-18(20(22)28(2)27-14)13-29-11-3-4-15(12-29)5-10-19(30)26-17-8-6-16(7-9-17)21(23,24)25/h6-9,15H,3-5,10-13H2,1-2H3,(H,26,30)
• InChIKey: OWCZHPWZBKUQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6811268
• LogD (pH = 7.4): 3.3942287
• Log P: 3.889313
• 摩尔折射率: 124.6335 cm^3
• 极化性: 41.81208 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.75
• LOG S: -6.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6