N-[2-(3-chlorophenyl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 328825
• 分子式: C23H27ClN4O2S
• 平均质量: 459.00408
• 单一同位素质量: 458.1543248
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(CC1)NCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNC1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H27ClN4O2S/c1-16-21-7-6-20(31(2,29)30)15-22(21)27-23(26-16)28-12-9-19(10-13-28)25-11-8-17-4-3-5-18(24)14-17/h3-7,14-15,19,25H,8-13H2,1-2H3
• InChIKey: XUEJJGLNYBPGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22138093
• LogD (pH = 7.4): 0.8606793
• Log P: 3.4445083
• 摩尔折射率: 126.099 cm^3
• 极化性: 49.999043 Å^3
• 极化表面积: 75.19 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: 3.47
• LOG S: -5.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5