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

• ChemBase编号: 349803
• 分子式: C23H25FN4O3S
• 平均质量: 456.5330032
• 单一同位素质量: 456.1631399
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCc2cc(F)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O3S/c1-15-20-7-6-19(32(2,30)31)13-21(20)27-23(26-15)28-10-8-17(9-11-28)22(29)25-14-16-4-3-5-18(24)12-16/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,25,29)
• InChIKey: PRPWKUQQTRGBGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5404484
• LogD (pH = 7.4): 2.5405884
• Log P: 2.5405903
• 摩尔折射率: 121.7 cm^3
• 极化性: 47.56492 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: 2.27
• LOG S: -5.83
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4