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

• ChemBase编号: 749172
• 分子式: C22H29F3N4O
• 平均质量: 422.4870696
• 单一同位素质量: 422.22934623
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N4O/c1-2-29-13-10-26-20(29)16-28-11-8-17(9-12-28)6-7-21(30)27-15-18-4-3-5-19(14-18)22(23,24)25/h3-5,10,13-14,17H,2,6-9,11-12,15-16H2,1H3,(H,27,30)
• InChIKey: CPNPGGGCGLPSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1517787
• LogD (pH = 7.4): 2.7406833
• Log P: 3.175159
• 摩尔折射率: 111.391 cm^3
• 极化性: 41.75407 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: 3.2
• LOG S: -5.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7