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

• ChemBase编号: 751851
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: c1(n(ccn1)C)CN1CCC(CCC(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H27F3N4O/c1-27-12-9-25-19(27)15-28-10-7-16(8-11-28)5-6-20(29)26-14-17-3-2-4-18(13-17)21(22,23)24/h2-4,9,12-13,16H,5-8,10-11,14-15H2,1H3,(H,26,29)
• InChIKey: OKCHCABRTYTROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.012214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80408984
• LogD (pH = 7.4): 2.3860633
• Log P: 2.818351
• 摩尔折射率: 106.6424 cm^3
• 极化性: 39.926964 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7