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

• ChemBase编号: 568387
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCCC2=CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N4O3S/c1-17-21-9-8-20(32(2,30)31)16-22(21)27-24(26-17)28-14-11-19(12-15-28)23(29)25-13-10-18-6-4-3-5-7-18/h6,8-9,16,19H,3-5,7,10-15H2,1-2H3,(H,25,29)
• InChIKey: DNIKZSTYLMDFOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.748592
• LogD (pH = 7.4): 2.748732
• Log P: 2.748734
• 摩尔折射率: 128.144 cm^3
• 极化性: 50.224068 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: 2.79
• LOG S: -6.21
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5