{1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}(pyridin-3-yl)methanol

• ChemBase编号: 599944
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2CCC(C(c3cnccc3)O)CC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C28H35N5O3/c1-3-36-23-6-7-25-24(17-23)19(2)30-28(31-25)33-15-10-21(11-16-33)27(35)32-13-8-20(9-14-32)26(34)22-5-4-12-29-18-22/h4-7,12,17-18,20-21,26,34H,3,8-11,13-16H2,1-2H3
• InChIKey: IMIQSDQXUDIDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}(pyridin-3-yl)methanol
• 别名: (1-{[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-4-piperidinyl)(3-pyridinyl)methanol

理论计算性质

JChem

• 摩尔折射率: 139.6441 cm^3
• 极化性: 54.464497 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.983944
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4969854
• LogD (pH = 7.4): 2.5997412
• Log P: 2.6011477

Provided by Chembridge

• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.67