5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-2-(trifluoromethyl)pyridine

• ChemBase编号: 484066
• 分子式: C19H23F3N4
• 平均质量: 364.4079296
• 单一同位素质量: 364.18748142
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2cnc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: FC(c1ccc(cn1)CN1CCCC(C1)c1nccn1CC1CC1)(F)F
• InChI: InChI=1S/C19H23F3N4/c20-19(21,22)17-6-5-15(10-24-17)11-25-8-1-2-16(13-25)18-23-7-9-26(18)12-14-3-4-14/h5-7,9-10,14,16H,1-4,8,11-13H2
• InChIKey: MYFSWBINBRHVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-({3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}methyl)-2-(trifluoromethyl)pyridine
• 别名: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}methyl)-2-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25164273
• LogD (pH = 7.4): 2.3213465
• Log P: 3.3951266
• 摩尔折射率: 93.9219 cm^3
• 极化性: 35.18015 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.87
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6