N-[3-(1H-pyrazol-1-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 841106
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc(C)c(nc1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H28N6O/c1-16-17(2)26-22(18(3)25-16)15-28-11-5-7-19(14-28)23(30)27-20-8-4-9-21(13-20)29-12-6-10-24-29/h4,6,8-10,12-13,19H,5,7,11,14-15H2,1-3H3,(H,27,30)
• InChIKey: RYODPKPTUDNCJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(pyrazol-1-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32533452
• LogD (pH = 7.4): 1.327492
• Log P: 1.7040186
• 摩尔折射率: 118.4061 cm^3
• 极化性: 45.38725 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5