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

• ChemBase编号: 601151
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25F3N4O/c1-14-18(25-13-24-14)12-27-10-2-3-15(11-27)4-9-19(28)26-17-7-5-16(6-8-17)20(21,22)23/h5-8,13,15H,2-4,9-12H2,1H3,(H,24,25)(H,26,28)
• InChIKey: RHOCUHHFSKFQIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.799999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16350108
• LogD (pH = 7.4): 2.032463
• Log P: 2.9439287
• 摩尔折射率: 103.7565 cm^3
• 极化性: 38.09693 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7