3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 698014
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: c1(n(ccn1)C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C20H25F3N4O/c1-26-12-10-24-18(26)14-27-11-2-3-15(13-27)4-9-19(28)25-17-7-5-16(6-8-17)20(21,22)23/h5-8,10,12,15H,2-4,9,11,13-14H2,1H3,(H,25,28)
• InChIKey: FGJXVHZASAXSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(1-methyl-1H-imidazol-2-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): 1.4064723
• LogD (pH = 7.4): 2.8927822
• Log P: 3.1894
• 摩尔折射率: 103.5112 cm^3
• 极化性: 38.09295 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: 3.33
• LOG S: -5.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6