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

• ChemBase编号: 857321
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nc(N2CC(Cc3ccc(F)cc3)(CO)CCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)C(=O)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-24(2)19(27)17-11-22-12-18(23-17)25-9-3-8-20(13-25,14-26)10-15-4-6-16(21)7-5-15/h4-7,11-12,26H,3,8-10,13-14H2,1-2H3
• InChIKey: YOLSYTDGMFFRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9578875
• LogD (pH = 7.4): 1.9578884
• Log P: 1.9578884
• 摩尔折射率: 102.6849 cm^3
• 极化性: 38.193172 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5