N-[4-(3-methylphenyl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 423938
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C29H30N4O/c1-20-6-5-7-24(18-20)22-10-12-25(13-11-22)31-29(34)23-14-16-33(17-15-23)19-28-21(2)30-26-8-3-4-9-27(26)32-28/h3-13,18,23H,14-17,19H2,1-2H3,(H,31,34)
• InChIKey: RNLYOZZJQNVVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.982094
• LogD (pH = 7.4): 4.67438
• Log P: 5.1213765
• 摩尔折射率: 136.899 cm^3
• 极化性: 55.144787 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5