(1-{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 450881
• 分子式: C23H27ClN4O2S
• 平均质量: 459.00408
• 单一同位素质量: 458.1543248
• SMILES: c1(c2c(nc(n1)CN1CCC(C(c3sccc3)O)CC1)cc(cc2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2N1CCOCC1)CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C23H27ClN4O2S/c24-17-3-4-18-19(14-17)25-21(26-23(18)28-9-11-30-12-10-28)15-27-7-5-16(6-8-27)22(29)20-2-1-13-31-20/h1-4,13-14,16,22,29H,5-12,15H2
• InChIKey: WRAKNXQULGRTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[7-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[7-chloro-4-(4-morpholinyl)-2-quinazolinyl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.649442
• LogD (pH = 7.4): 4.376048
• Log P: 4.400729
• 摩尔折射率: 125.1903 cm^3
• 极化性: 48.936615 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.75
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5