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

• ChemBase编号: 520248
• 分子式: C24H27ClN4O3S
• 平均质量: 487.01418
• 单一同位素质量: 486.14923942
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCCc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCCc1ccccc1Cl
• InChI: InChI=1S/C24H27ClN4O3S/c1-16-20-8-7-19(33(2,31)32)15-22(20)28-24(27-16)29-13-10-18(11-14-29)23(30)26-12-9-17-5-3-4-6-21(17)25/h3-8,15,18H,9-14H2,1-2H3,(H,26,30)
• InChIKey: YLOYSAHYNLONKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.775518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2904522
• LogD (pH = 7.4): 3.2905924
• Log P: 3.2905943
• 摩尔折射率: 131.0434 cm^3
• 极化性: 51.609722 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 2.91
• LOG S: -6.43
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5