2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 501933
• 分子式: C26H29FN4O3S
• 平均质量: 496.5968632
• 单一同位素质量: 496.19444003
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2C(c3ccc(cc3)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C26H29FN4O3S/c1-17-22-10-9-21(35(2,33)34)16-23(22)29-26(28-17)30-14-11-19(12-15-30)25(32)31-13-3-4-24(31)18-5-7-20(27)8-6-18/h5-10,16,19,24H,3-4,11-15H2,1-2H3
• InChIKey: QTSVUFXEJJBKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-(4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2296884
• LogD (pH = 7.4): 3.229829
• Log P: 3.229831
• 摩尔折射率: 133.8079 cm^3
• 极化性: 52.354584 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -5.93
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3