N,1-dimethyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 502793
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc4nccnc4cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2)Cc1ccccc1)C
• InChI: InChI=1S/C28H30N6O2/c1-32-15-12-24(31-32)28(36)33(2)26(18-20-6-4-3-5-7-20)21-10-16-34(17-11-21)27(35)22-8-9-23-25(19-22)30-14-13-29-23/h3-9,12-15,19,21,26H,10-11,16-18H2,1-2H3
• InChIKey: WAQLYRVRXYRPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-{2-phenyl-1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0521393
• LogD (pH = 7.4): 3.0521579
• Log P: 3.052158
• 摩尔折射率: 149.1022 cm^3
• 极化性: 53.493797 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -5.43
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6