6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 623042
• 分子式: C21H25F3N4O2
• 平均质量: 422.4440096
• 单一同位素质量: 422.19296072
• SMILES: c1(nc(N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)cnc1)C(=O)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)c1cncc(n1)C(=O)N(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c1-27(2)19(30)17-12-25-13-18(26-17)28-8-6-20(14-29,7-9-28)11-15-4-3-5-16(10-15)21(22,23)24/h3-5,10,12-13,29H,6-9,11,14H2,1-2H3
• InChIKey: CUWDWJRFWHVGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5371265
• LogD (pH = 7.4): 2.5371275
• Log P: 2.5371275
• 摩尔折射率: 108.5962 cm^3
• 极化性: 39.609314 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.08
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6