{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}(phenyl)methanol

• ChemBase编号: 563325
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)N2CCC(C(c3ccccc3)O)CC2)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N1CCC(CC1)C(c1ccccc1)O
• InChI: InChI=1S/C28H34N4O3/c1-19-24-11-10-23(35-2)17-25(24)30-28(29-19)32-14-6-9-22(18-32)27(34)31-15-12-21(13-16-31)26(33)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,21-22,26,33H,6,9,12-16,18H2,1-2H3
• InChIKey: IKMMSTZPLYZALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}(phenyl)methanol
• IUPAC传统名: {1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}(phenyl)methanol
• 别名: (1-{[1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinyl]carbonyl}-4-piperidinyl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4371357
• LogD (pH = 7.4): 3.6150887
• Log P: 3.6179194
• 摩尔折射率: 136.8984 cm^3
• 极化性: 53.525806 Å^3
• 极化表面积: 78.79 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: 3.98
• LOG S: -6.04
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4