N-methyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 555665
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3nccnc3cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H29N5O2/c1-33(29(36)25-9-5-6-14-30-25)27(19-21-7-3-2-4-8-21)22-12-17-34(18-13-22)28(35)23-10-11-24-26(20-23)32-16-15-31-24/h2-11,14-16,20,22,27H,12-13,17-19H2,1H3
• InChIKey: PRWAZUCWWWXGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4065926
• LogD (pH = 7.4): 3.4066253
• Log P: 3.4066257
• 摩尔折射率: 138.0419 cm^3
• 极化性: 54.0314 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -5.39
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6