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

• ChemBase编号: 429707
• 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)N1CCC(C(=O)N(CC2OCCC2)CCC)CC1
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C24H34N4O4S/c1-4-11-28(16-19-6-5-14-32-19)23(29)18-9-12-27(13-10-18)24-25-17(2)21-8-7-20(33(3,30)31)15-22(21)26-24/h7-8,15,18-19H,4-6,9-14,16H2,1-3H3
• InChIKey: JKZFBHZECYGWNN-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-4-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-4-carboxamide
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.39
• LOG S: -4.14
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.1948676
• LogD (pH = 7.4): 2.1950088
• Log P: 2.1950107
• 摩尔折射率: 129.295 cm^3
• 极化性: 51.166096 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
• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0