1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-3-carboxamide

• ChemBase编号: 569818
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(CC2OCCC2)CCC)CCC1
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C24H34N4O4S/c1-4-11-27(16-19-8-6-13-32-19)23(29)18-7-5-12-28(15-18)24-25-17(2)21-10-9-20(33(3,30)31)14-22(21)26-24/h9-10,14,18-19H,4-8,11-13,15-16H2,1-3H3
• InChIKey: PJDXLFDSPMSXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-3-carboxamide
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3507774
• LogD (pH = 7.4): 2.3509164
• Log P: 2.350918
• 摩尔折射率: 129.141 cm^3
• 极化性: 51.16609 Å^3
• 极化表面积: 92.7 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: 3.38
• LOG S: -4.24
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4