N-[(3-chlorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 378368
• 分子式: C23H25ClN4O3S
• 平均质量: 472.9876
• 单一同位素质量: 472.13358936
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2cc(Cl)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C23H25ClN4O3S/c1-15-20-9-8-19(32(2,30)31)12-21(20)27-23(26-15)28-10-4-6-17(14-28)22(29)25-13-16-5-3-7-18(24)11-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,25,29)
• InChIKey: BSKHTYHIVOFJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.363511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.157701
• LogD (pH = 7.4): 3.1578386
• Log P: 3.1578405
• 摩尔折射率: 126.1344 cm^3
• 极化性: 49.76664 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: 3.62
• LOG S: -6.07
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4