N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 382225
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c1-2-27-10-8-24-18(27)14-26-9-4-5-15(13-26)12-25-19(28)16-6-3-7-17(11-16)20(21,22)23/h3,6-8,10-11,15H,2,4-5,9,12-14H2,1H3,(H,25,28)
• InChIKey: KXBPXELNEZYXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0749507
• LogD (pH = 7.4): 2.487161
• Log P: 2.714028
• 摩尔折射率: 102.7168 cm^3
• 极化性: 37.898422 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: 2.94
• LOG S: -4.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5