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

• ChemBase编号: 816463
• 分子式: C23H31F3N4O
• 平均质量: 436.5136496
• 单一同位素质量: 436.24499629
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H31F3N4O/c1-3-12-30-17(2)19(14-27-30)16-29-13-4-5-18(15-29)6-11-22(31)28-21-9-7-20(8-10-21)23(24,25)26/h7-10,14,18H,3-6,11-13,15-16H2,1-2H3,(H,28,31)
• InChIKey: IZBOKJBNUSMJDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6292284
• LogD (pH = 7.4): 3.3776803
• Log P: 4.5177794
• 摩尔折射率: 129.6584 cm^3
• 极化性: 43.492123 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6