{1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(phenyl)methanol

• ChemBase编号: 749972
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(N2C(C(=O)N3CCC(C(c4ccccc4)O)CC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: OC(c1ccccc1)C1CCN(CC1)C(=O)C1CCCN1c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C26H30N4O2/c1-18-21-10-5-6-11-22(21)28-26(27-18)30-15-7-12-23(30)25(32)29-16-13-20(14-17-29)24(31)19-8-3-2-4-9-19/h2-6,8-11,20,23-24,31H,7,12-17H2,1H3
• InChIKey: ODQQMSJZQPDXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(phenyl)methanol
• IUPAC传统名: {1-[1-(4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(phenyl)methanol
• 别名: {1-[1-(4-methyl-2-quinazolinyl)prolyl]-4-piperidinyl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6107626
• LogD (pH = 7.4): 3.6418974
• Log P: 3.6423097
• 摩尔折射率: 125.5782 cm^3
• 极化性: 49.177883 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4