2-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 407170
• 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)N2CC(c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C26H29FN4O3S/c1-17-23-8-7-22(35(2,33)34)15-24(23)29-26(28-17)30-12-9-19(10-13-30)25(32)31-14-11-20(16-31)18-3-5-21(27)6-4-18/h3-8,15,19-20H,9-14,16H2,1-2H3
• InChIKey: CNYXZFOYSATDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-(4-{[3-(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): 2.9442253
• LogD (pH = 7.4): 2.9443657
• Log P: 2.9443674
• 摩尔折射率: 134.0917 cm^3
• 极化性: 52.356606 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: -6.01
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3