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

• ChemBase编号: 739392
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N(Cc2ccc(cc2)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H30N4O2S/c1-17-5-7-19(8-6-17)16-27(3)20-11-13-28(14-12-20)24-25-18(2)22-10-9-21(31(4,29)30)15-23(22)26-24/h5-10,15,20H,11-14,16H2,1-4H3
• InChIKey: LZWYTGJQOOIVBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.036084995
• LogD (pH = 7.4): 1.2265985
• Log P: 3.4482718
• 摩尔折射率: 126.8751 cm^3
• 极化性: 49.99048 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 3.65
• LOG S: -4.38
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4