(1-{1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carbonyl}piperidin-4-yl)(phenyl)methanol

• ChemBase编号: 834292
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCC(C(c3ccccc3)O)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccc1)O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C30H38N4O2/c1-20(2)25-9-10-27-26(19-25)21(3)31-30(32-27)34-17-13-24(14-18-34)29(36)33-15-11-23(12-16-33)28(35)22-7-5-4-6-8-22/h4-10,19-20,23-24,28,35H,11-18H2,1-3H3
• InChIKey: HBCDOZPUWSXYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carbonyl}piperidin-4-yl)(phenyl)methanol
• IUPAC传统名: {1-[1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-4-yl}(phenyl)methanol
• 别名: (1-{[1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-4-piperidinyl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.813676
• LogD (pH = 7.4): 4.8640103
• Log P: 4.864692
• 摩尔折射率: 144.78 cm^3
• 极化性: 56.475155 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.52
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4