1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 592406
• 分子式: C19H24F3N3
• 平均质量: 351.4091696
• 单一同位素质量: 351.19223244
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3/c1-14-18(24-13-23-14)12-25-9-3-5-16(11-25)8-7-15-4-2-6-17(10-15)19(20,21)22/h2,4,6,10,13,16H,3,5,7-9,11-12H2,1H3,(H,23,24)
• InChIKey: LGQORFXWGJDKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.055679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.78357077
• LogD (pH = 7.4): 2.6049457
• Log P: 3.9636726
• 摩尔折射率: 93.9088 cm^3
• 极化性: 34.91856 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.07
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6