1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-(quinoxalin-6-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 839464
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N(Cc2cc3nccnc3cc2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C27H30N6O2/c1-4-35-21-8-10-23-22(15-21)18(2)30-27(31-23)33-13-5-6-20(17-33)26(34)32(3)16-19-7-9-24-25(14-19)29-12-11-28-24/h7-12,14-15,20H,4-6,13,16-17H2,1-3H3
• InChIKey: UIXHZEIJHIFDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-(quinoxalin-6-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-(quinoxalin-6-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-N-(6-quinoxalinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4158294
• LogD (pH = 7.4): 3.461517
• Log P: 3.4621325
• 摩尔折射率: 134.8269 cm^3
• 极化性: 53.85532 Å^3
• 极化表面积: 84.34 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: 4.32
• LOG S: -7.46
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4