N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 478431
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N(Cc2ccc(cc2)CC)C)CC1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C26H32N4O3S/c1-5-19-6-8-20(9-7-19)17-29(3)25(31)21-12-14-30(15-13-21)26-27-18(2)23-11-10-22(34(4,32)33)16-24(23)28-26/h6-11,16,21H,5,12-15,17H2,1-4H3
• InChIKey: OZJHDXFPNHQELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide
• 别名: N-(4-ethylbenzyl)-N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinecarboxamide

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): 3.5794125
• LogD (pH = 7.4): 3.5795527
• Log P: 3.5795546
• 摩尔折射率: 136.0225 cm^3
• 极化性: 53.342247 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.75
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4