1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide

• ChemBase编号: 504644
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N[C@H](c2ccccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C24H28N4O3S/c1-16(18-7-5-4-6-8-18)25-23(29)19-11-13-28(14-12-19)24-26-17(2)21-10-9-20(32(3,30)31)15-22(21)27-24/h4-10,15-16,19H,11-14H2,1-3H3,(H,25,29)/t16-/m0/s1
• InChIKey: DEJXVHRHSAVCTE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[(1S*)-1-phenylethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.191503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8143215
• LogD (pH = 7.4): 2.8144615
• Log P: 2.8144634
• 摩尔折射率: 125.9024 cm^3
• 极化性: 49.73596 Å^3
• 极化表面积: 92.26 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: 2.44
• LOG S: -5.91
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4