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

• ChemBase编号: 528633
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CCC(C(c3cnccc3)O)CC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C27H35N5O2/c1-3-34-23-6-7-25-24(17-23)19(2)29-27(30-25)32-15-10-22(11-16-32)31-13-8-20(9-14-31)26(33)21-5-4-12-28-18-21/h4-7,12,17-18,20,22,26,33H,3,8-11,13-16H2,1-2H3
• InChIKey: BMHFDOFVJZQFCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983991
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.356461
• LogD (pH = 7.4): 1.2986678
• Log P: 2.9144335
• 摩尔折射率: 135.0977 cm^3
• 极化性: 52.954296 Å^3
• 极化表面积: 74.61 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: 1
• Log P: 3.24
• LOG S: -6.39
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4