1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(1H-indol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 422624
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCc2[nH]c3c(c2)cccc3)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-3-33-21-8-9-24-22(15-21)17(2)28-26(30-24)31-12-10-18(11-13-31)25(32)27-16-20-14-19-6-4-5-7-23(19)29-20/h4-9,14-15,18,29H,3,10-13,16H2,1-2H3,(H,27,32)
• InChIKey: ISGGBDHKCDCTJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.181336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.728497
• LogD (pH = 7.4): 3.7748547
• Log P: 3.7754796
• 摩尔折射率: 129.6558 cm^3
• 极化性: 51.5035 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -7.78
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4