1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine

• ChemBase编号: 491702
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(CC1)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CCOc1ccc(cc1)C
• InChI: InChI=1S/C25H32N4O3S/c1-18-5-7-21(8-6-18)32-16-15-28(3)20-11-13-29(14-12-20)25-26-19(2)23-10-9-22(33(4,30)31)17-24(23)27-25/h5-10,17,20H,11-16H2,1-4H3
• InChIKey: SJEPSWAXKWRINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]piperidin-4-amine
• 别名: N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[2-(4-methylphenoxy)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.022132859
• LogD (pH = 7.4): 1.4095346
• Log P: 3.3678482
• 摩尔折射率: 132.8147 cm^3
• 极化性: 52.50165 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6