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

• ChemBase编号: 361615
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(CC1)NCCc1cc2c(cc1)cccc2
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N4O2S/c1-19-25-10-9-24(34(2,32)33)18-26(25)30-27(29-19)31-15-12-23(13-16-31)28-14-11-20-7-8-21-5-3-4-6-22(21)17-20/h3-10,17-18,23,28H,11-16H2,1-2H3
• InChIKey: BVDVKRUDYQRIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(naphthalen-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(naphthalen-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[2-(2-naphthyl)ethyl]-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): 0.60535973
• LogD (pH = 7.4): 1.2189279
• Log P: 3.8299403
• 摩尔折射率: 137.7444 cm^3
• 极化性: 55.696438 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: 3.93
• LOG S: -6.37
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5