N,1,3-trimethyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 534606
• 分子式: C29H34N6O
• 平均质量: 482.61986
• 单一同位素质量: 482.27940974
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c4nccnc4ccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)Cc1cccc2c1nccn2)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N6O/c1-21-18-27(34(3)32-21)29(36)33(2)26(19-22-8-5-4-6-9-22)23-12-16-35(17-13-23)20-24-10-7-11-25-28(24)31-15-14-30-25/h4-11,14-15,18,23,26H,12-13,16-17,19-20H2,1-3H3
• InChIKey: ZOEDFVOHVYFELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-{2-phenyl-1-[1-(5-quinoxalinylmethyl)-4-piperidinyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2702556
• LogD (pH = 7.4): 1.9438255
• Log P: 3.3610835
• 摩尔折射率: 153.6141 cm^3
• 极化性: 55.81025 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.85
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7